SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/NNTAS1_HuR-0bc97061/inputs/seq.fa: 1 curr_seq: _GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACAAAUACUCAAACUAUAUCACUUGUUGUCCAUUUUUAAUCUUUCUCUAACAUACCCUAACUUCUUCU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 Temperature: 1.250000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -271.147726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147726 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.909608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.909608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.909608 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.763 local terms energy: -199.655130 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -38.344 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -349.620452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.620452 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -134.748 Base-Backbone interact. energy: -1.425 local terms energy: -202.420096 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -20.825 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -314.000706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.000706 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -115.594 Base-Backbone interact. energy: -1.032 local terms energy: -175.864494 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -23.087 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -281.756436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756436 (E_RNA) where: Base-Base interactions energy: -99.329 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.009 local terms energy: -182.419053 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -24.527 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -270.519418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.519418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.519418 (E_RNA) where: Base-Base interactions energy: 1.598 where: short stacking energy: 1.598 Base-Backbone interact. energy: -0.000 local terms energy: -272.117663 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.182 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -270.938701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.938701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.938701 (E_RNA) where: Base-Base interactions energy: 0.085 where: short stacking energy: 0.085 Base-Backbone interact. energy: -0.000 local terms energy: -271.023394 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -30.876 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -270.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785647 (E_RNA) where: Base-Base interactions energy: 0.086 where: short stacking energy: 0.086 Base-Backbone interact. energy: -0.000 local terms energy: -270.871608 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -58.368 tors. eta vs tors. theta energy: -30.907 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -271.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275632 (E_RNA) where: Base-Base interactions energy: 0.089 where: short stacking energy: 0.089 Base-Backbone interact. energy: -0.000 local terms energy: -271.364367 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -30.905 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -271.274179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.274179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274179 (E_RNA) where: Base-Base interactions energy: 0.090 where: short stacking energy: 0.090 Base-Backbone interact. energy: -0.000 local terms energy: -271.364367 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -30.905 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -271.272731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.272731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.272731 (E_RNA) where: Base-Base interactions energy: 0.092 where: short stacking energy: 0.092 Base-Backbone interact. energy: -0.000 local terms energy: -271.364367 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -30.905 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -408.152496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.152496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.152496 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.486 local terms energy: -207.795849 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -38.822 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -357.976918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976918 (E_RNA) where: Base-Base interactions energy: -180.231 where: short stacking energy: -128.210 Base-Backbone interact. energy: -1.503 local terms energy: -176.242559 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -25.155 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -401.667071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.667071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.667071 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.104 local terms energy: -190.577292 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -31.010 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -323.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.397489 (E_RNA) where: Base-Base interactions energy: -161.596 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.353 local terms energy: -161.448174 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -10.708 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -264.730781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730781 (E_RNA) where: Base-Base interactions energy: -106.897 where: short stacking energy: -62.242 Base-Backbone interact. energy: -0.892 local terms energy: -156.942225 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -5.066 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -267.409460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.409460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.409460 (E_RNA) where: Base-Base interactions energy: -94.115 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.645 local terms energy: -172.648892 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -11.647 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -262.744540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.744540 (E_RNA) where: Base-Base interactions energy: -104.966 where: short stacking energy: -79.707 Base-Backbone interact. energy: 0.380 local terms energy: -158.158478 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -10.828 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -222.859107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.859107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.859107 (E_RNA) where: Base-Base interactions energy: -93.526 where: short stacking energy: -63.669 Base-Backbone interact. energy: -2.114 local terms energy: -127.220021 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -3.378 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -204.191072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.191072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.191072 (E_RNA) where: Base-Base interactions energy: -80.089 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.966 local terms energy: -123.136455 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -194.555325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.555325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.555325 (E_RNA) where: Base-Base interactions energy: -71.163 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.951 local terms energy: -122.441374 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: 3.915 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -426.695142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.695142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.695142 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -127.347 Base-Backbone interact. energy: 0.619 local terms energy: -204.309057 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -28.699 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -417.611744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.611744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.611744 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.772 local terms energy: -194.747396 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -37.929 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -407.095999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.095999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.095999 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -140.253 Base-Backbone interact. energy: -1.868 local terms energy: -189.427605 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -31.010 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -391.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611358 (E_RNA) where: Base-Base interactions energy: -210.927 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.098 local terms energy: -180.586413 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -22.965 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -325.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631966 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.467 local terms energy: -159.907005 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -13.684 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -314.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203609 (E_RNA) where: Base-Base interactions energy: -160.488 where: short stacking energy: -82.787 Base-Backbone interact. energy: -1.306 local terms energy: -152.410004 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -6.726 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -262.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.503805 (E_RNA) where: Base-Base interactions energy: -121.151 where: short stacking energy: -82.877 Base-Backbone interact. energy: 0.738 local terms energy: -142.091225 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -12.190 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -235.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.449686 (E_RNA) where: Base-Base interactions energy: -90.963 where: short stacking energy: -74.342 Base-Backbone interact. energy: -2.099 local terms energy: -142.387263 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -6.440 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -208.028292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.028292 (E_RNA) where: Base-Base interactions energy: -85.146 where: short stacking energy: -54.518 Base-Backbone interact. energy: 0.171 local terms energy: -123.052886 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: 5.116 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -185.633159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.633159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.633159 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -63.451 Base-Backbone interact. energy: 0.738 local terms energy: -116.302714 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: 0.057 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -430.768957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.768957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.768957 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.471 local terms energy: -195.439186 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -31.225 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -435.731844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.731844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731844 (E_RNA) where: Base-Base interactions energy: -232.400 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.741 local terms energy: -202.590926 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -26.927 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: 5 Temperature: 1.000000 Total energy: -374.233328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233328 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -140.296 Base-Backbone interact. energy: 0.873 local terms energy: -176.786382 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -407.770512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.770512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.770512 (E_RNA) where: Base-Base interactions energy: -231.525 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.638 local terms energy: -175.608120 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -20.993 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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -305.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.711960 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -112.052 Base-Backbone interact. energy: 0.406 local terms energy: -161.821225 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -14.863 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -306.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976036 (E_RNA) where: Base-Base interactions energy: -152.968 where: short stacking energy: -70.458 Base-Backbone interact. energy: -1.538 local terms energy: -152.470055 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -2.192 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -284.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.808293 (E_RNA) where: Base-Base interactions energy: -129.335 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.846 local terms energy: -154.627164 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -16.036 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -233.919892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.919892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.919892 (E_RNA) where: Base-Base interactions energy: -82.477 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.740 local terms energy: -150.703173 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -8.133 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -197.603534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603534 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -37.004 Base-Backbone interact. energy: 0.562 local terms energy: -145.280860 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -2.778 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -209.878460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878460 (E_RNA) where: Base-Base interactions energy: -75.640 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.231 local terms energy: -134.007145 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 8.508 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -490.730741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730741 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.667 local terms energy: -203.523919 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -35.019 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -445.266469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266469 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.488 local terms energy: -185.918263 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -27.115 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -450.185898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185898 (E_RNA) where: Base-Base interactions energy: -269.639 where: short stacking energy: -114.936 Base-Backbone interact. energy: -1.060 local terms energy: -179.486834 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -22.498 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -328.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.641391 (E_RNA) where: Base-Base interactions energy: -140.450 where: short stacking energy: -113.184 Base-Backbone interact. energy: 0.653 local terms energy: -188.843821 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -29.269 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -322.897582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.897582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.897582 (E_RNA) where: Base-Base interactions energy: -138.174 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.833 local terms energy: -183.890907 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -21.068 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -290.422606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.422606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.422606 (E_RNA) where: Base-Base interactions energy: -124.924 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.425 local terms energy: -165.073647 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -10.997 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -242.947659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.947659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.947659 (E_RNA) where: Base-Base interactions energy: -98.081 where: short stacking energy: -86.325 Base-Backbone interact. energy: -0.769 local terms energy: -144.097614 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -4.188 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -222.169667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.169667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169667 (E_RNA) where: Base-Base interactions energy: -77.557 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.465 local terms energy: -144.147183 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -0.236 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -191.559665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.559665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.559665 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -58.788 Base-Backbone interact. energy: 3.783 local terms energy: -130.199035 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -0.658 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -191.926426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.926426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.926426 (E_RNA) where: Base-Base interactions energy: -67.756 where: short stacking energy: -63.298 Base-Backbone interact. energy: 0.017 local terms energy: -124.188167 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -8.927 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -510.379047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.379047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379047 (E_RNA) where: Base-Base interactions energy: -321.951 where: short stacking energy: -148.816 Base-Backbone interact. energy: 1.684 local terms energy: -190.112102 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -32.815 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -507.035785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.035785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035785 (E_RNA) where: Base-Base interactions energy: -303.155 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.755 local terms energy: -203.125559 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -36.479 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -391.186720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186720 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.485 local terms energy: -170.748426 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -25.545 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -330.792242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.792242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.792242 (E_RNA) where: Base-Base interactions energy: -152.820 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.721 local terms energy: -177.251655 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -14.686 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: 7 Temperature: 1.100000 Total energy: -310.763238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.763238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.763238 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -86.761 Base-Backbone interact. energy: -1.529 local terms energy: -160.164310 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -14.306 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -328.758223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.758223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758223 (E_RNA) where: Base-Base interactions energy: -173.812 where: short stacking energy: -95.972 Base-Backbone interact. energy: 0.583 local terms energy: -155.529367 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -23.148 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -252.749699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.749699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.749699 (E_RNA) where: Base-Base interactions energy: -96.240 where: short stacking energy: -43.473 Base-Backbone interact. energy: -3.529 local terms energy: -152.981540 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: 3.448 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -232.438485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.438485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.438485 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -54.639 Base-Backbone interact. energy: 0.908 local terms energy: -122.022373 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 2.589 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -187.127028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.127028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.127028 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -40.592 Base-Backbone interact. energy: 0.053 local terms energy: -127.967315 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: 3.745 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -194.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.940842 (E_RNA) where: Base-Base interactions energy: -59.399 where: short stacking energy: -46.849 Base-Backbone interact. energy: 1.246 local terms energy: -136.787446 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: 4.672 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -551.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088659 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -177.628 Base-Backbone interact. energy: -1.019 local terms energy: -211.979891 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -43.237 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -507.012562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012562 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.652 local terms energy: -193.602549 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -35.367 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -393.765161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.765161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765161 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.351 local terms energy: -169.837918 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.424 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -376.483498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483498 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.383 local terms energy: -188.364889 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -25.209 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -367.258255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258255 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -102.222 Base-Backbone interact. energy: -1.101 local terms energy: -155.844179 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -22.513 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -310.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.893596 (E_RNA) where: Base-Base interactions energy: -147.032 where: short stacking energy: -97.994 Base-Backbone interact. energy: -0.955 local terms energy: -162.907089 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -17.775 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -291.490559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.490559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.490559 (E_RNA) where: Base-Base interactions energy: -129.998 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.422 local terms energy: -161.069881 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -15.587 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -239.271838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.271838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.271838 (E_RNA) where: Base-Base interactions energy: -104.465 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.316 local terms energy: -134.490603 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: 5.825 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -208.945753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.945753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.945753 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -50.609 Base-Backbone interact. energy: 0.139 local terms energy: -140.150878 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: 2.309 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -188.637613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.637613 (E_RNA) where: Base-Base interactions energy: -70.159 where: short stacking energy: -50.027 Base-Backbone interact. energy: -0.947 local terms energy: -117.531631 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 13.898 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -539.309073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309073 (E_RNA) where: Base-Base interactions energy: -341.443 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.561 local terms energy: -197.304302 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -30.047 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.488804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.488804 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.651 local terms energy: -189.594108 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -35.479 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -414.702444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702444 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.843 local terms energy: -189.224089 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -29.074 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -422.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.381884 (E_RNA) where: Base-Base interactions energy: -226.628 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.403 local terms energy: -196.156811 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -37.612 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -359.522601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.522601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.522601 (E_RNA) where: Base-Base interactions energy: -181.935 where: short stacking energy: -114.492 Base-Backbone interact. energy: 4.660 local terms energy: -182.247930 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -24.473 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -351.579402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579402 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -107.485 Base-Backbone interact. energy: 0.146 local terms energy: -183.886471 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -32.017 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -337.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.313990 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -88.465 Base-Backbone interact. energy: -1.110 local terms energy: -177.081115 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -20.579 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -229.632044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.632044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.632044 (E_RNA) where: Base-Base interactions energy: -89.733 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.031 local terms energy: -139.868231 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -13.782 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -213.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548901 (E_RNA) where: Base-Base interactions energy: -89.613 where: short stacking energy: -45.672 Base-Backbone interact. energy: 2.090 local terms energy: -126.025319 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: 8.160 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -172.536970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.536970 (E_RNA) where: Base-Base interactions energy: -49.009 where: short stacking energy: -45.690 Base-Backbone interact. energy: 1.289 local terms energy: -124.816867 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 11.607 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -553.081631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081631 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -174.927 Base-Backbone interact. energy: -1.158 local terms energy: -209.939499 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -43.706 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -517.585075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585075 (E_RNA) where: Base-Base interactions energy: -319.315 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.114 local terms energy: -198.155858 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -32.694 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -483.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900069 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -141.392 Base-Backbone interact. energy: 1.002 local terms energy: -216.491333 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -42.894 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -396.397053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.397053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.397053 (E_RNA) where: Base-Base interactions energy: -218.903 where: short stacking energy: -112.088 Base-Backbone interact. energy: 1.695 local terms energy: -179.189863 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -23.964 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -397.808586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.808586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.808586 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -121.663 Base-Backbone interact. energy: 2.656 local terms energy: -185.305460 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -37.208 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: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -291.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.375068 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.762 local terms energy: -170.760081 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -11.142 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -316.605212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605212 (E_RNA) where: Base-Base interactions energy: -143.917 where: short stacking energy: -72.470 Base-Backbone interact. energy: -1.504 local terms energy: -171.183959 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -4.630 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -207.057469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.057469 (E_RNA) where: Base-Base interactions energy: -66.988 where: short stacking energy: -59.924 Base-Backbone interact. energy: 0.084 local terms energy: -140.153587 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: 11.009 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -198.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.736296 (E_RNA) where: Base-Base interactions energy: -72.397 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.131 local terms energy: -126.208898 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -0.368 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: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -207.366151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.366151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.366151 (E_RNA) where: Base-Base interactions energy: -72.989 where: short stacking energy: -70.275 Base-Backbone interact. energy: 0.251 local terms energy: -134.628299 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -2.231 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -590.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669828 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.496 local terms energy: -233.840188 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -47.977 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -519.138652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.138652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138652 (E_RNA) where: Base-Base interactions energy: -309.508 where: short stacking energy: -159.824 Base-Backbone interact. energy: -2.009 local terms energy: -207.621529 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -34.593 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.413499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.413499 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -145.721 Base-Backbone interact. energy: -1.237 local terms energy: -212.673275 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -38.216 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -406.312098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.312098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.312098 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -118.858 Base-Backbone interact. energy: -2.389 local terms energy: -167.586863 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -18.398 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -377.346668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346668 (E_RNA) where: Base-Base interactions energy: -197.214 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.660 local terms energy: -179.472191 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -31.680 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: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -278.720966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.720966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.720966 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -83.897 Base-Backbone interact. energy: -1.235 local terms energy: -161.320490 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -17.230 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -258.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.236275 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -54.193 Base-Backbone interact. energy: -2.132 local terms energy: -133.923965 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: 1.435 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -240.128314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.128314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.128314 (E_RNA) where: Base-Base interactions energy: -80.391 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.254 local terms energy: -159.483845 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -18.668 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.333774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.333774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.333774 (E_RNA) where: Base-Base interactions energy: -57.996 where: short stacking energy: -54.336 Base-Backbone interact. energy: -0.731 local terms energy: -150.606062 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -10.493 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -182.756356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.756356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.756356 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -58.030 Base-Backbone interact. energy: 0.450 local terms energy: -117.011716 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 8.698 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -553.395798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395798 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.566 local terms energy: -211.962834 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -46.540 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -500.568179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.568179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.568179 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.490 local terms energy: -206.462112 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -32.418 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -476.494784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.494784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.494784 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.019 local terms energy: -180.892400 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -37.629 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: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -441.764130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.764130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.764130 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -149.326 Base-Backbone interact. energy: -1.574 local terms energy: -175.905826 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -32.758 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -355.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870837 (E_RNA) where: Base-Base interactions energy: -194.524 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.649 local terms energy: -160.697986 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -19.594 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -258.172985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.172985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.172985 (E_RNA) where: Base-Base interactions energy: -108.356 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.105 local terms energy: -149.711968 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -14.372 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -249.565909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.565909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.565909 (E_RNA) where: Base-Base interactions energy: -88.131 where: short stacking energy: -70.998 Base-Backbone interact. energy: 0.943 local terms energy: -162.378153 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -5.557 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -221.962835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.962835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.962835 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.379 local terms energy: -140.888289 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -4.962 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -196.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.784008 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -56.485 Base-Backbone interact. energy: 0.058 local terms energy: -126.758982 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -3.563 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -198.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.661843 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.471 local terms energy: -129.762492 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -0.866 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -527.975991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975991 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.059 local terms energy: -204.665179 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -25.884 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -493.481508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.481508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.481508 (E_RNA) where: Base-Base interactions energy: -295.819 where: short stacking energy: -159.524 Base-Backbone interact. energy: -1.474 local terms energy: -196.188657 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.696 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -478.725262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.725262 (E_RNA) where: Base-Base interactions energy: -275.757 where: short stacking energy: -141.779 Base-Backbone interact. energy: -1.864 local terms energy: -201.104077 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -33.185 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -445.006657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.006657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.006657 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.949 local terms energy: -191.339343 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -340.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.825861 (E_RNA) where: Base-Base interactions energy: -177.285 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.555 local terms energy: -162.985514 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -17.376 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -273.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.155827 (E_RNA) where: Base-Base interactions energy: -109.765 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.631 local terms energy: -162.760038 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -9.505 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -232.045348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.045348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.045348 (E_RNA) where: Base-Base interactions energy: -79.033 where: short stacking energy: -59.367 Base-Backbone interact. energy: 0.131 local terms energy: -153.143187 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -5.036 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -214.675928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.675928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.675928 (E_RNA) where: Base-Base interactions energy: -80.365 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.608 local terms energy: -133.702865 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -14.063 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -203.622028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.622028 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -61.924 Base-Backbone interact. energy: 1.165 local terms energy: -120.257056 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: 3.030 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -196.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.610557 (E_RNA) where: Base-Base interactions energy: -78.884 where: short stacking energy: -47.292 Base-Backbone interact. energy: 0.917 local terms energy: -118.643322 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: 6.262 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -560.236804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236804 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -190.867 Base-Backbone interact. energy: 0.603 local terms energy: -210.291294 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -42.523 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -536.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039168 (E_RNA) where: Base-Base interactions energy: -309.669 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.443 local terms energy: -225.927403 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -49.662 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -466.333167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.333167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333167 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -159.129 Base-Backbone interact. energy: -1.815 local terms energy: -190.731256 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -33.026 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -437.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.340528 (E_RNA) where: Base-Base interactions energy: -240.375 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.701 local terms energy: -196.264225 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -38.469 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -299.720898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.720898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720898 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -92.493 Base-Backbone interact. energy: 0.679 local terms energy: -175.083062 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -21.454 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -247.652417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.652417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.652417 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -64.985 Base-Backbone interact. energy: -1.132 local terms energy: -157.131092 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: 0.958 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -255.504860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504860 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -78.936 Base-Backbone interact. energy: 0.427 local terms energy: -145.741106 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -8.011 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -208.030626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.030626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.030626 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.895 local terms energy: -137.451613 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -3.390 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -213.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700982 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -70.210 Base-Backbone interact. energy: 0.965 local terms energy: -143.570131 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -6.910 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -164.972840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.972840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.972840 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -45.660 Base-Backbone interact. energy: 1.956 local terms energy: -104.709450 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -9.413 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -578.331871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331871 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -173.587 Base-Backbone interact. energy: -1.133 local terms energy: -225.791603 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -49.502 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -533.836829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.836829 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -163.414 Base-Backbone interact. energy: -1.693 local terms energy: -222.835331 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -45.786 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -495.036448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036448 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.967 local terms energy: -196.019873 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -37.640 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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -425.820617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820617 (E_RNA) where: Base-Base interactions energy: -238.738 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.131 local terms energy: -186.952530 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -32.637 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -352.045367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.045367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045367 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.437 local terms energy: -173.544295 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -15.793 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -286.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.747335 (E_RNA) where: Base-Base interactions energy: -123.884 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.149 local terms energy: -162.714108 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -11.841 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -234.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.056183 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -74.911 Base-Backbone interact. energy: -1.101 local terms energy: -151.508871 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -5.158 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -210.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.887469 (E_RNA) where: Base-Base interactions energy: -75.777 where: short stacking energy: -60.373 Base-Backbone interact. energy: 1.990 local terms energy: -137.100359 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: 4.350 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -196.423519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.423519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.423519 (E_RNA) where: Base-Base interactions energy: -58.864 where: short stacking energy: -56.638 Base-Backbone interact. energy: 0.553 local terms energy: -138.112637 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -0.016 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -199.107392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.107392 (E_RNA) where: Base-Base interactions energy: -58.698 where: short stacking energy: -54.385 Base-Backbone interact. energy: -1.071 local terms energy: -139.338293 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: 7.881 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -604.954230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954230 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -191.583 Base-Backbone interact. energy: -0.145 local terms energy: -226.448981 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -59.975 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -572.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429169 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -176.198 Base-Backbone interact. energy: -1.021 local terms energy: -211.560970 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.140 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -537.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508714 (E_RNA) where: Base-Base interactions energy: -319.967 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.590 local terms energy: -216.951727 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -52.450 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -424.345144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345144 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -121.624 Base-Backbone interact. energy: 0.326 local terms energy: -171.854822 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -28.213 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -304.083000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083000 (E_RNA) where: Base-Base interactions energy: -137.897 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.591 local terms energy: -165.594741 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -14.142 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -266.949754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.949754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.949754 (E_RNA) where: Base-Base interactions energy: -118.745 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.342 local terms energy: -147.863026 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -12.257 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -239.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.746114 (E_RNA) where: Base-Base interactions energy: -101.525 where: short stacking energy: -71.628 Base-Backbone interact. energy: 0.367 local terms energy: -138.588637 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -2.398 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -200.926681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.926681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.926681 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -51.503 Base-Backbone interact. energy: -1.362 local terms energy: -132.356324 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: 1.097 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -194.165171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.165171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.165171 (E_RNA) where: Base-Base interactions energy: -76.380 where: short stacking energy: -58.709 Base-Backbone interact. energy: 0.150 local terms energy: -117.935696 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: 7.259 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: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -205.113768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.113768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.113768 (E_RNA) where: Base-Base interactions energy: -65.850 where: short stacking energy: -64.847 Base-Backbone interact. energy: 0.487 local terms energy: -139.750290 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -3.179 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -636.316547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.316547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316547 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -222.901 Base-Backbone interact. energy: 0.597 local terms energy: -238.337840 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -70.370 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -575.684583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684583 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -180.063 Base-Backbone interact. energy: -0.202 local terms energy: -218.097313 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -45.990 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.342841 (E_RNA) where: Base-Base interactions energy: -339.173 where: short stacking energy: -171.548 Base-Backbone interact. energy: 1.001 local terms energy: -187.170373 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -45.975 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -440.118104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.118104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118104 (E_RNA) where: Base-Base interactions energy: -250.442 where: short stacking energy: -138.387 Base-Backbone interact. energy: -1.626 local terms energy: -188.049575 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -38.488 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: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -350.642663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.642663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.642663 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -112.263 Base-Backbone interact. energy: 0.031 local terms energy: -184.030593 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -21.719 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -251.389830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.389830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.389830 (E_RNA) where: Base-Base interactions energy: -102.462 where: short stacking energy: -87.175 Base-Backbone interact. energy: -1.124 local terms energy: -147.803391 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -18.792 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -219.744773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.744773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.744773 (E_RNA) where: Base-Base interactions energy: -66.414 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.703 local terms energy: -152.627783 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -15.914 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -199.901200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.901200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.901200 (E_RNA) where: Base-Base interactions energy: -62.299 where: short stacking energy: -48.693 Base-Backbone interact. energy: 0.523 local terms energy: -138.124989 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: 2.417 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -192.012853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012853 (E_RNA) where: Base-Base interactions energy: -56.657 where: short stacking energy: -42.634 Base-Backbone interact. energy: -1.325 local terms energy: -134.031189 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: 11.587 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: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -189.874717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.874717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874717 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -35.294 Base-Backbone interact. energy: 1.783 local terms energy: -138.219358 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: 8.859 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -604.339961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.339961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339961 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -203.534 Base-Backbone interact. energy: 0.154 local terms energy: -226.332777 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -61.047 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -559.280559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280559 (E_RNA) where: Base-Base interactions energy: -340.360 where: short stacking energy: -163.712 Base-Backbone interact. energy: -1.769 local terms energy: -217.151479 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -44.780 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -528.376713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376713 (E_RNA) where: Base-Base interactions energy: -324.946 where: short stacking energy: -154.112 Base-Backbone interact. energy: -1.401 local terms energy: -202.029853 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -35.802 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: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -447.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.187614 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -123.666 Base-Backbone interact. energy: -2.182 local terms energy: -199.124984 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -32.872 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -342.557728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.557728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.557728 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.831 local terms energy: -163.042019 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -10.764 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -244.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.931657 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.242 local terms energy: -169.693469 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -11.563 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -226.189448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189448 (E_RNA) where: Base-Base interactions energy: -72.397 where: short stacking energy: -66.865 Base-Backbone interact. energy: 1.810 local terms energy: -155.602530 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -7.288 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -209.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661512 (E_RNA) where: Base-Base interactions energy: -78.143 where: short stacking energy: -62.510 Base-Backbone interact. energy: -2.003 local terms energy: -129.514955 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -3.230 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: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -228.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036148 (E_RNA) where: Base-Base interactions energy: -111.648 where: short stacking energy: -65.450 Base-Backbone interact. energy: -0.758 local terms energy: -115.630478 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -3.642 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -191.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.728389 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -56.290 Base-Backbone interact. energy: 1.144 local terms energy: -125.587170 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -600.318622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318622 (E_RNA) where: Base-Base interactions energy: -352.190 where: short stacking energy: -188.627 Base-Backbone interact. energy: 0.021 local terms energy: -248.149559 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -65.436 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -551.192933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192933 (E_RNA) where: Base-Base interactions energy: -342.114 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.878 local terms energy: -208.201604 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -36.716 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -568.440017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440017 (E_RNA) where: Base-Base interactions energy: -343.661 where: short stacking energy: -172.998 Base-Backbone interact. energy: -1.063 local terms energy: -223.715291 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -51.009 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -457.709559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.709559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709559 (E_RNA) where: Base-Base interactions energy: -264.540 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.955 local terms energy: -192.215371 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -35.090 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -390.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530867 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -103.389 Base-Backbone interact. energy: 2.328 local terms energy: -178.485381 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -19.281 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -258.858246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.858246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.858246 (E_RNA) where: Base-Base interactions energy: -99.549 where: short stacking energy: -76.534 Base-Backbone interact. energy: -1.034 local terms energy: -158.275640 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -5.197 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -230.296999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.296999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.296999 (E_RNA) where: Base-Base interactions energy: -94.945 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.661 local terms energy: -134.691575 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -9.022 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -214.633223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.633223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.633223 (E_RNA) where: Base-Base interactions energy: -70.260 where: short stacking energy: -64.020 Base-Backbone interact. energy: -0.678 local terms energy: -143.695351 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -22.873 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -205.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.174203 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.735 local terms energy: -132.914135 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: 2.043 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -200.867656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.867656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867656 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -56.593 Base-Backbone interact. energy: 0.367 local terms energy: -130.378447 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: 6.071 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -606.825477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825477 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -203.309 Base-Backbone interact. energy: -0.734 local terms energy: -228.848031 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -60.851 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -540.017186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017186 (E_RNA) where: Base-Base interactions energy: -340.046 where: short stacking energy: -168.687 Base-Backbone interact. energy: -1.044 local terms energy: -198.928036 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -41.392 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -556.231271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231271 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.507 local terms energy: -220.622266 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -48.934 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: 20 Temperature: 1.050000 Total energy: -507.398440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.398440 (E_RNA) where: Base-Base interactions energy: -306.589 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.734 local terms energy: -200.075386 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -46.103 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -423.450855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.450855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.450855 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -128.098 Base-Backbone interact. energy: 1.338 local terms energy: -182.282698 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.045 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -276.073967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073967 (E_RNA) where: Base-Base interactions energy: -118.507 where: short stacking energy: -106.446 Base-Backbone interact. energy: 1.629 local terms energy: -159.196042 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -21.721 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -260.176214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.176214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.176214 (E_RNA) where: Base-Base interactions energy: -100.929 where: short stacking energy: -78.632 Base-Backbone interact. energy: 0.563 local terms energy: -159.810218 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -11.377 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -206.321919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.321919 (E_RNA) where: Base-Base interactions energy: -64.016 where: short stacking energy: -50.932 Base-Backbone interact. energy: 1.789 local terms energy: -144.095135 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -5.812 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -218.596215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596215 (E_RNA) where: Base-Base interactions energy: -68.296 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.478 local terms energy: -149.821338 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -2.794 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -199.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.250667 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -56.170 Base-Backbone interact. energy: 3.383 local terms energy: -129.329129 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: 3.795 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -593.536028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536028 (E_RNA) where: Base-Base interactions energy: -359.643 where: short stacking energy: -184.373 Base-Backbone interact. energy: 0.467 local terms energy: -234.360141 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -59.858 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -559.337580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337580 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.544 local terms energy: -217.707257 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -39.948 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.216974 (E_RNA) where: Base-Base interactions energy: -293.439 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.848 local terms energy: -216.930186 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -45.639 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -492.430795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430795 (E_RNA) where: Base-Base interactions energy: -283.600 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.743 local terms energy: -208.088059 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -43.596 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -438.228931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.228931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.228931 (E_RNA) where: Base-Base interactions energy: -240.510 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.661 local terms energy: -197.057546 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -43.506 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -322.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692488 (E_RNA) where: Base-Base interactions energy: -168.481 where: short stacking energy: -82.701 Base-Backbone interact. energy: 5.989 local terms energy: -160.200163 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -11.183 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -229.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.610652 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.697 local terms energy: -143.227922 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -2.569 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -213.230715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.230715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.230715 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.818 local terms energy: -131.042157 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: 2.944 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -219.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.404911 (E_RNA) where: Base-Base interactions energy: -75.980 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.075 local terms energy: -143.350063 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -5.543 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -197.335872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.335872 (E_RNA) where: Base-Base interactions energy: -65.117 where: short stacking energy: -52.246 Base-Backbone interact. energy: -1.096 local terms energy: -131.122905 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: 6.939 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -632.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545212 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -199.419 Base-Backbone interact. energy: -3.381 local terms energy: -246.435965 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -64.569 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -551.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.595901 (E_RNA) where: Base-Base interactions energy: -331.861 where: short stacking energy: -163.906 Base-Backbone interact. energy: 0.696 local terms energy: -220.430772 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -45.442 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: 22 Temperature: 1.000000 Total energy: -498.878705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878705 (E_RNA) where: Base-Base interactions energy: -296.554 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.434 local terms energy: -201.891497 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -36.143 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -485.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226949 (E_RNA) where: Base-Base interactions energy: -290.810 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.948 local terms energy: -193.468965 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -37.873 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -430.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.199168 (E_RNA) where: Base-Base interactions energy: -228.828 where: short stacking energy: -125.036 Base-Backbone interact. energy: -2.386 local terms energy: -198.985571 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -38.795 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -337.959293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959293 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.425 local terms energy: -172.644135 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -13.259 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -238.441201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441201 (E_RNA) where: Base-Base interactions energy: -83.032 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.767 local terms energy: -154.642377 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -4.598 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -224.002775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.002775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.002775 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.192 local terms energy: -148.636120 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -8.863 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -195.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.958097 (E_RNA) where: Base-Base interactions energy: -83.159 where: short stacking energy: -68.181 Base-Backbone interact. energy: 1.643 local terms energy: -114.441480 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 3.079 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -190.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.266731 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.581 local terms energy: -134.773563 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -0.858 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -617.689298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.689298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689298 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -191.064 Base-Backbone interact. energy: -1.147 local terms energy: -230.826683 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -56.879 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -533.106356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.106356 (E_RNA) where: Base-Base interactions energy: -315.146 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.349 local terms energy: -217.612135 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -48.753 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: 23 Temperature: 1.000000 Total energy: -543.416411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416411 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -156.036 Base-Backbone interact. energy: -1.545 local terms energy: -206.431866 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -38.757 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -491.554115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554115 (E_RNA) where: Base-Base interactions energy: -284.605 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.277 local terms energy: -206.671815 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -28.842 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -397.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.538156 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -126.084 Base-Backbone interact. energy: 0.332 local terms energy: -167.651037 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -32.966 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -359.759103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.759103 (E_RNA) where: Base-Base interactions energy: -186.036 where: short stacking energy: -106.153 Base-Backbone interact. energy: -2.946 local terms energy: -170.777388 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -17.044 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -220.523357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523357 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -67.106 Base-Backbone interact. energy: 3.264 local terms energy: -139.238016 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -6.836 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -226.321680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.321680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.321680 (E_RNA) where: Base-Base interactions energy: -92.138 where: short stacking energy: -53.241 Base-Backbone interact. energy: 1.165 local terms energy: -135.349044 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: 5.694 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -222.267325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.267325 (E_RNA) where: Base-Base interactions energy: -98.278 where: short stacking energy: -53.644 Base-Backbone interact. energy: 1.802 local terms energy: -125.790962 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: 4.751 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -208.834642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.834642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.834642 (E_RNA) where: Base-Base interactions energy: -75.983 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.455 local terms energy: -132.396841 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -10.054 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -610.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.815170 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.820 local terms energy: -238.986752 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -56.599 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -520.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711901 (E_RNA) where: Base-Base interactions energy: -304.751 where: short stacking energy: -154.860 Base-Backbone interact. energy: -1.648 local terms energy: -214.313072 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -45.604 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -500.813097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813097 (E_RNA) where: Base-Base interactions energy: -283.499 where: short stacking energy: -150.150 Base-Backbone interact. energy: -1.114 local terms energy: -216.200222 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.535 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -496.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579747 (E_RNA) where: Base-Base interactions energy: -306.526 where: short stacking energy: -148.457 Base-Backbone interact. energy: -1.235 local terms energy: -188.819067 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -34.116 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -437.445328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.445328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.445328 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -124.129 Base-Backbone interact. energy: 0.981 local terms energy: -185.166207 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -27.354 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: 24 Temperature: 1.150000 Total energy: -381.936642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936642 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -114.424 Base-Backbone interact. energy: 1.732 local terms energy: -155.738166 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -26.254 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -226.660150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660150 (E_RNA) where: Base-Base interactions energy: -60.375 where: short stacking energy: -49.443 Base-Backbone interact. energy: -1.477 local terms energy: -164.807326 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: 0.369 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -215.374118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.374118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.374118 (E_RNA) where: Base-Base interactions energy: -79.215 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.183 local terms energy: -135.975742 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -2.098 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -205.238326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.238326 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -69.118 Base-Backbone interact. energy: 6.308 local terms energy: -131.649774 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: 0.669 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -195.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.293776 (E_RNA) where: Base-Base interactions energy: -60.179 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.902 local terms energy: -134.212267 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: 6.834 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -638.386723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.386723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.386723 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.413 local terms energy: -242.538977 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -55.684 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -534.800901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.800901 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.140 local terms energy: -220.415260 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -53.085 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -522.768804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.768804 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -150.704 Base-Backbone interact. energy: 0.340 local terms energy: -203.709888 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -38.465 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -443.190409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.190409 (E_RNA) where: Base-Base interactions energy: -273.212 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.664 local terms energy: -169.314595 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -41.886 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -487.953831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.953831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.953831 (E_RNA) where: Base-Base interactions energy: -306.285 where: short stacking energy: -129.175 Base-Backbone interact. energy: 7.405 local terms energy: -189.073103 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -35.824 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -409.102766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.102766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.102766 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.329 local terms energy: -172.146905 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -28.515 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -250.421615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.421615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.421615 (E_RNA) where: Base-Base interactions energy: -101.758 where: short stacking energy: -75.890 Base-Backbone interact. energy: -2.019 local terms energy: -146.644328 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -9.896 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -231.514939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.514939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.514939 (E_RNA) where: Base-Base interactions energy: -66.183 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.377 local terms energy: -164.955795 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -6.589 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -190.728637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.728637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.728637 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -56.633 Base-Backbone interact. energy: 0.200 local terms energy: -125.239102 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: 4.876 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -208.837201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.837201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.837201 (E_RNA) where: Base-Base interactions energy: -73.776 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.583 local terms energy: -134.477776 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -3.051 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -632.069990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.069990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.069990 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -197.931 Base-Backbone interact. energy: -0.609 local terms energy: -228.882875 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -60.481 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -515.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518720 (E_RNA) where: Base-Base interactions energy: -297.065 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.486 local terms energy: -217.967339 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -48.087 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -509.677721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677721 (E_RNA) where: Base-Base interactions energy: -299.130 where: short stacking energy: -150.708 Base-Backbone interact. energy: -1.002 local terms energy: -209.545442 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -34.644 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -453.898912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.898912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898912 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -130.510 Base-Backbone interact. energy: -0.537 local terms energy: -181.287623 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -32.543 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -433.797074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.797074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797074 (E_RNA) where: Base-Base interactions energy: -260.964 where: short stacking energy: -124.150 Base-Backbone interact. energy: 0.342 local terms energy: -173.174914 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -27.802 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -366.178769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.178769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178769 (E_RNA) where: Base-Base interactions energy: -196.382 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.214 local terms energy: -169.582824 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -23.430 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: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -234.234250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.234250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.234250 (E_RNA) where: Base-Base interactions energy: -89.145 where: short stacking energy: -86.775 Base-Backbone interact. energy: -1.035 local terms energy: -144.054671 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -6.229 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -218.366630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.366630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.366630 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -59.379 Base-Backbone interact. energy: -0.810 local terms energy: -145.264207 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: 1.483 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -192.934732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.934732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.934732 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -63.428 Base-Backbone interact. energy: 2.824 local terms energy: -122.614569 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -7.406 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -173.731455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.731455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.731455 (E_RNA) where: Base-Base interactions energy: -55.792 where: short stacking energy: -48.821 Base-Backbone interact. energy: -1.060 local terms energy: -116.878902 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 4.966 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -638.376762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.376762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.376762 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -202.488 Base-Backbone interact. energy: -0.273 local terms energy: -239.290413 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -63.993 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -528.152952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152952 (E_RNA) where: Base-Base interactions energy: -308.346 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.563 local terms energy: -219.244307 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -49.901 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: 27 Temperature: 1.000000 Total energy: -518.632582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632582 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -152.735 Base-Backbone interact. energy: -2.038 local terms energy: -204.088911 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -36.963 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -493.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.067366 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -128.642 Base-Backbone interact. energy: -1.533 local terms energy: -201.147005 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -26.652 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -421.485759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.485759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.485759 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.360 local terms energy: -198.729121 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -31.199 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -403.373860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.373860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.373860 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -119.687 Base-Backbone interact. energy: -2.182 local terms energy: -179.712932 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -21.226 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -238.166961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.166961 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.621 local terms energy: -145.716069 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -3.475 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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -225.776865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.776865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.776865 (E_RNA) where: Base-Base interactions energy: -77.350 where: short stacking energy: -70.627 Base-Backbone interact. energy: 2.078 local terms energy: -150.504889 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -8.990 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -197.359839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359839 (E_RNA) where: Base-Base interactions energy: -81.353 where: short stacking energy: -66.357 Base-Backbone interact. energy: 0.458 local terms energy: -116.464799 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: 6.714 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -182.462106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.462106 (E_RNA) where: Base-Base interactions energy: -57.707 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.300 local terms energy: -124.454662 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: 4.231 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -629.534383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.534383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.534383 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -187.039 Base-Backbone interact. energy: -0.654 local terms energy: -240.542484 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -59.257 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -553.817856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817856 (E_RNA) where: Base-Base interactions energy: -346.234 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.058 local terms energy: -207.526709 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -59.645 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -543.306153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.306153 (E_RNA) where: Base-Base interactions energy: -333.880 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.972 local terms energy: -208.454784 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -40.088 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -532.544614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544614 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -155.537 Base-Backbone interact. energy: -1.779 local terms energy: -206.879568 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -41.208 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -427.271582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271582 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -136.836 Base-Backbone interact. energy: -2.156 local terms energy: -175.246520 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -23.236 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -392.317756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317756 (E_RNA) where: Base-Base interactions energy: -205.461 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.243 local terms energy: -186.613346 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -18.312 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -238.771187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.771187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.771187 (E_RNA) where: Base-Base interactions energy: -92.772 where: short stacking energy: -87.471 Base-Backbone interact. energy: -0.385 local terms energy: -145.614213 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -21.834 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -236.543921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.543921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543921 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -64.750 Base-Backbone interact. energy: -1.109 local terms energy: -155.064101 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -0.173 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -194.281271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.281271 (E_RNA) where: Base-Base interactions energy: -74.309 where: short stacking energy: -64.626 Base-Backbone interact. energy: -2.606 local terms energy: -117.366985 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -7.912 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -173.087954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.087954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.087954 (E_RNA) where: Base-Base interactions energy: -49.637 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.548 local terms energy: -122.902580 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 8.625 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -659.092579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.092579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.092579 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -204.338 Base-Backbone interact. energy: 0.713 local terms energy: -236.179622 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -58.559 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.033579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033579 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -184.515 Base-Backbone interact. energy: -0.103 local terms energy: -229.924363 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -47.777 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -515.906887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.906887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906887 (E_RNA) where: Base-Base interactions energy: -310.401 where: short stacking energy: -165.214 Base-Backbone interact. energy: 1.632 local terms energy: -207.138207 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.877873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877873 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -153.746 Base-Backbone interact. energy: 1.920 local terms energy: -188.600508 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -32.786 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -444.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.778870 (E_RNA) where: Base-Base interactions energy: -276.841 where: short stacking energy: -119.904 Base-Backbone interact. energy: -0.833 local terms energy: -167.104477 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -22.286 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -372.431890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.431890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.431890 (E_RNA) where: Base-Base interactions energy: -196.606 where: short stacking energy: -116.807 Base-Backbone interact. energy: 2.131 local terms energy: -177.956963 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -29.357 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -241.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.586416 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.423 local terms energy: -153.179243 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -8.430 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -220.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490997 (E_RNA) where: Base-Base interactions energy: -84.252 where: short stacking energy: -53.833 Base-Backbone interact. energy: 0.302 local terms energy: -136.540487 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: 6.464 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -188.491839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.491839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.491839 (E_RNA) where: Base-Base interactions energy: -50.384 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.790 local terms energy: -137.318070 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: 7.603 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -178.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.797477 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -48.758 Base-Backbone interact. energy: 0.714 local terms energy: -118.300763 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: 4.313 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -643.191363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.191363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.191363 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -189.819 Base-Backbone interact. energy: -0.713 local terms energy: -243.794540 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -57.158 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -586.742011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.742011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742011 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -200.036 Base-Backbone interact. energy: -0.169 local terms energy: -221.263831 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -62.475 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: 30 Temperature: 1.000000 Total energy: -562.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704808 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -155.245 Base-Backbone interact. energy: -2.419 local terms energy: -201.523244 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -31.908 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -510.231315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.231315 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -156.571 Base-Backbone interact. energy: 2.350 local terms energy: -196.680439 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -42.127 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -456.951534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.951534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.951534 (E_RNA) where: Base-Base interactions energy: -273.419 where: short stacking energy: -125.251 Base-Backbone interact. energy: -2.010 local terms energy: -181.522455 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -390.925856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.925856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.925856 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.979 local terms energy: -170.144171 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -27.395 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -221.536759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.536759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.536759 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -59.806 Base-Backbone interact. energy: -1.684 local terms energy: -137.391192 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -3.464 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -214.049465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.049465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.049465 (E_RNA) where: Base-Base interactions energy: -83.692 where: short stacking energy: -49.424 Base-Backbone interact. energy: -0.769 local terms energy: -129.588435 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 0.668 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -200.747650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.747650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.747650 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -61.406 Base-Backbone interact. energy: 1.403 local terms energy: -128.756846 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: 4.133 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -184.550985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.550985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.550985 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -48.257 Base-Backbone interact. energy: 2.772 local terms energy: -138.523398 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -641.392013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.392013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.392013 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -183.972 Base-Backbone interact. energy: 0.919 local terms energy: -226.772117 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -54.260 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -586.523544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523544 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -169.700 Base-Backbone interact. energy: -1.122 local terms energy: -211.199734 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -46.348 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -539.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386060 (E_RNA) where: Base-Base interactions energy: -321.858 where: short stacking energy: -187.023 Base-Backbone interact. energy: -0.339 local terms energy: -217.189074 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -59.728 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -497.476100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.476100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476100 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -146.372 Base-Backbone interact. energy: -1.485 local terms energy: -198.656773 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -36.978 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -412.487850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.487850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.487850 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.479 local terms energy: -182.883248 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -33.860 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -387.731006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.731006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.731006 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.892 local terms energy: -168.476837 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -27.642 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -242.859353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.859353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859353 (E_RNA) where: Base-Base interactions energy: -105.247 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.518 local terms energy: -137.094077 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -3.527 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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -206.581716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581716 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -72.354 Base-Backbone interact. energy: 2.340 local terms energy: -129.765789 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: 2.128 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -198.997327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.997327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.997327 (E_RNA) where: Base-Base interactions energy: -51.903 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.663 local terms energy: -146.431146 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: 6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -187.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.945183 (E_RNA) where: Base-Base interactions energy: -65.296 where: short stacking energy: -53.942 Base-Backbone interact. energy: -0.543 local terms energy: -122.105783 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 0.235 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -636.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.235091 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -206.213 Base-Backbone interact. energy: -1.213 local terms energy: -240.262776 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -65.283 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -629.164098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.164098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164098 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -183.753 Base-Backbone interact. energy: 0.677 local terms energy: -227.307515 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -51.578 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -555.003588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003588 (E_RNA) where: Base-Base interactions energy: -347.340 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.829 local terms energy: -206.834455 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.289 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -518.367733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367733 (E_RNA) where: Base-Base interactions energy: -306.828 where: short stacking energy: -144.871 Base-Backbone interact. energy: 0.490 local terms energy: -212.029403 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -40.371 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -411.557296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.557296 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -117.230 Base-Backbone interact. energy: 0.283 local terms energy: -185.987012 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -25.280 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -391.424791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424791 (E_RNA) where: Base-Base interactions energy: -193.215 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.684 local terms energy: -197.525282 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -28.091 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -222.265312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.265312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.265312 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -63.561 Base-Backbone interact. energy: -2.334 local terms energy: -150.831088 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -7.560 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -248.977487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.977487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.977487 (E_RNA) where: Base-Base interactions energy: -101.905 where: short stacking energy: -99.511 Base-Backbone interact. energy: 0.894 local terms energy: -147.965849 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -8.156 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -185.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.746155 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.530 local terms energy: -137.782894 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: 4.970 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -183.274491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.274491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.274491 (E_RNA) where: Base-Base interactions energy: -52.762 where: short stacking energy: -43.285 Base-Backbone interact. energy: -1.617 local terms energy: -128.895841 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: 4.962 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -649.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.799870 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -186.302 Base-Backbone interact. energy: -2.270 local terms energy: -237.035575 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -52.793 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -620.201235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.201235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.201235 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -175.246 Base-Backbone interact. energy: 0.901 local terms energy: -227.106857 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -47.683 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -531.087869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087869 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -173.634 Base-Backbone interact. energy: 0.941 local terms energy: -211.060003 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -50.696 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -519.349774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.349774 (E_RNA) where: Base-Base interactions energy: -305.577 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.561 local terms energy: -213.211618 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -43.661 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -424.782248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.782248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782248 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -143.943 Base-Backbone interact. energy: 0.826 local terms energy: -177.152009 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -33.570 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -400.780653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.780653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.780653 (E_RNA) where: Base-Base interactions energy: -224.813 where: short stacking energy: -116.265 Base-Backbone interact. energy: -0.805 local terms energy: -175.162528 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -27.492 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -220.719475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.719475 (E_RNA) where: Base-Base interactions energy: -76.803 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.760 local terms energy: -143.156256 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -4.273 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -209.723111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.723111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.723111 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -53.083 Base-Backbone interact. energy: -0.423 local terms energy: -138.319229 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: 3.070 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -190.419843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.419843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.419843 (E_RNA) where: Base-Base interactions energy: -70.977 where: short stacking energy: -54.180 Base-Backbone interact. energy: 0.987 local terms energy: -120.429825 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -2.695 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -202.108812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.108812 (E_RNA) where: Base-Base interactions energy: -55.813 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.805 local terms energy: -145.490921 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -0.937 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -651.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.239595 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -184.607 Base-Backbone interact. energy: -1.581 local terms energy: -228.345658 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -55.414 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -609.974632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974632 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -197.708 Base-Backbone interact. energy: -0.010 local terms energy: -227.582971 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -63.671 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -519.739878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739878 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.287 local terms energy: -198.425560 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -42.916 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -502.113305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113305 (E_RNA) where: Base-Base interactions energy: -298.216 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.103 local terms energy: -203.794436 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -38.693 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -433.082256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.082256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.082256 (E_RNA) where: Base-Base interactions energy: -248.680 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.093 local terms energy: -184.309916 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -27.160 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -380.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256576 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -120.345 Base-Backbone interact. energy: -1.705 local terms energy: -180.185573 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -27.931 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -232.671727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.671727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.671727 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.580 local terms energy: -144.314509 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -12.165 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -213.139418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.139418 (E_RNA) where: Base-Base interactions energy: -72.519 where: short stacking energy: -60.834 Base-Backbone interact. energy: -1.077 local terms energy: -139.542839 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -4.337 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -212.832291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832291 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -66.057 Base-Backbone interact. energy: 0.464 local terms energy: -143.407419 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -4.103 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: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -190.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.254344 (E_RNA) where: Base-Base interactions energy: -71.843 where: short stacking energy: -40.414 Base-Backbone interact. energy: -1.618 local terms energy: -116.793757 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 6.474 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -639.698100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.698100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.698100 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -185.575 Base-Backbone interact. energy: -1.169 local terms energy: -222.767743 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -48.723 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -629.980569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.980569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980569 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -199.667 Base-Backbone interact. energy: -0.921 local terms energy: -232.307222 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -59.722 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.394649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394649 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -184.656 Base-Backbone interact. energy: -0.841 local terms energy: -209.304149 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -56.400 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -502.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311793 (E_RNA) where: Base-Base interactions energy: -305.692 where: short stacking energy: -139.942 Base-Backbone interact. energy: 1.887 local terms energy: -198.506729 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -38.383 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -443.214818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.214818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214818 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -131.487 Base-Backbone interact. energy: -1.216 local terms energy: -183.447030 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -35.552 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -352.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.648420 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -114.798 Base-Backbone interact. energy: -2.935 local terms energy: -162.514270 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -17.624 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -231.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.893073 (E_RNA) where: Base-Base interactions energy: -79.951 where: short stacking energy: -67.944 Base-Backbone interact. energy: 2.448 local terms energy: -154.390391 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: 1.456 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -214.401388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.401388 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.288 local terms energy: -129.877853 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -2.224 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -196.378209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.378209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378209 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.777 local terms energy: -130.362042 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: 0.720 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -186.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.592512 (E_RNA) where: Base-Base interactions energy: -59.893 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.018 local terms energy: -126.681594 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: 6.764 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -638.357482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.357482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.357482 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.244 local terms energy: -230.045925 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -48.109 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -628.079695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.079695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.079695 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -197.534 Base-Backbone interact. energy: -1.295 local terms energy: -223.013107 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -35.300 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -578.409808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409808 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -176.905 Base-Backbone interact. energy: -1.784 local terms energy: -231.963591 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -50.339 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -569.370955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370955 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -168.958 Base-Backbone interact. energy: -1.424 local terms energy: -209.207557 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -54.818 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -459.182702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.182702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.182702 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -141.520 Base-Backbone interact. energy: -2.280 local terms energy: -180.849399 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -32.271 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -384.996883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.996883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996883 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -120.730 Base-Backbone interact. energy: -1.231 local terms energy: -182.350367 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -35.903 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: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -237.064145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.064145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.064145 (E_RNA) where: Base-Base interactions energy: -97.692 where: short stacking energy: -59.468 Base-Backbone interact. energy: 0.309 local terms energy: -139.681649 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -1.037 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -228.223906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223906 (E_RNA) where: Base-Base interactions energy: -79.738 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.230 local terms energy: -148.255476 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -4.589 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -193.161958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.161958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.161958 (E_RNA) where: Base-Base interactions energy: -50.508 where: short stacking energy: -44.328 Base-Backbone interact. energy: -0.169 local terms energy: -142.484625 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: 0.517 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: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -203.348517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.348517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.348517 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -55.922 Base-Backbone interact. energy: -0.078 local terms energy: -132.640299 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: 5.137 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -660.723128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.723128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.723128 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -195.819 Base-Backbone interact. energy: -1.635 local terms energy: -249.150704 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -56.835 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -629.020235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.020235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.020235 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -193.505 Base-Backbone interact. energy: 1.835 local terms energy: -235.156793 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -63.636 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -572.141045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141045 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -153.260 Base-Backbone interact. energy: 0.413 local terms energy: -202.182908 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -47.432 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -534.595286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595286 (E_RNA) where: Base-Base interactions energy: -337.479 where: short stacking energy: -173.683 Base-Backbone interact. energy: 1.080 local terms energy: -198.196907 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -44.237 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -476.847567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.847567 (E_RNA) where: Base-Base interactions energy: -281.620 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.126 local terms energy: -195.102007 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -33.664 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -386.510531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.510531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510531 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.410 local terms energy: -179.865214 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -31.454 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -268.520170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.520170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.520170 (E_RNA) where: Base-Base interactions energy: -118.801 where: short stacking energy: -75.987 Base-Backbone interact. energy: 0.097 local terms energy: -149.816904 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -6.368 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -227.855897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.855897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.855897 (E_RNA) where: Base-Base interactions energy: -76.874 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.636 local terms energy: -150.346384 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -6.944 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -207.141257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141257 (E_RNA) where: Base-Base interactions energy: -69.726 where: short stacking energy: -57.493 Base-Backbone interact. energy: -0.347 local terms energy: -137.067830 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -7.188 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -178.749066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.749066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.749066 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.286 local terms energy: -131.499950 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: 13.508 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -662.530870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.530870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.530870 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -200.597 Base-Backbone interact. energy: -0.396 local terms energy: -234.837895 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -55.175 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -60.341 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -640.125229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.125229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.125229 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -189.161 Base-Backbone interact. energy: -2.616 local terms energy: -233.406491 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -62.215 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -548.444120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.444120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444120 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -173.929 Base-Backbone interact. energy: -1.166 local terms energy: -206.326897 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -44.084 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -506.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.533071 (E_RNA) where: Base-Base interactions energy: -290.973 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.789 local terms energy: -214.771129 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -55.681 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -487.402602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.402602 (E_RNA) where: Base-Base interactions energy: -293.549 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.561 local terms energy: -193.292093 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -34.659 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -391.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.172536 (E_RNA) where: Base-Base interactions energy: -216.695 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.450 local terms energy: -174.027949 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -22.775 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -218.503070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.503070 (E_RNA) where: Base-Base interactions energy: -68.462 where: short stacking energy: -57.811 Base-Backbone interact. energy: -0.471 local terms energy: -149.570750 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -4.651 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -222.260429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.260429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.260429 (E_RNA) where: Base-Base interactions energy: -97.165 where: short stacking energy: -69.596 Base-Backbone interact. energy: 3.286 local terms energy: -128.381538 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -5.504 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -192.076484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.076484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.076484 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.444 local terms energy: -119.102113 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: 4.118 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -187.764294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.764294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.764294 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.786 local terms energy: -121.779714 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: 3.975 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -651.785811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.785811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.785811 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.471 local terms energy: -242.691159 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -61.971 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -632.787830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.787830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787830 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.325 local terms energy: -226.752875 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -58.219 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -541.345890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.345890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345890 (E_RNA) where: Base-Base interactions energy: -334.946 where: short stacking energy: -163.846 Base-Backbone interact. energy: -1.374 local terms energy: -205.025480 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -52.151 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -502.709431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709431 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -162.184 Base-Backbone interact. energy: 1.979 local terms energy: -220.690262 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -47.841 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -482.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.717149 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -149.465 Base-Backbone interact. energy: 1.814 local terms energy: -198.318882 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -45.735 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -377.837655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837655 (E_RNA) where: Base-Base interactions energy: -187.877 where: short stacking energy: -97.936 Base-Backbone interact. energy: -1.301 local terms energy: -188.659082 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -27.813 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -216.616484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.616484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.616484 (E_RNA) where: Base-Base interactions energy: -70.377 where: short stacking energy: -62.952 Base-Backbone interact. energy: 0.564 local terms energy: -146.803874 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -2.524 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -206.195788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.195788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.195788 (E_RNA) where: Base-Base interactions energy: -82.809 where: short stacking energy: -57.034 Base-Backbone interact. energy: 1.275 local terms energy: -124.661397 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: 2.573 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -203.135640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.135640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.135640 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -61.638 Base-Backbone interact. energy: 3.267 local terms energy: -125.384543 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: 1.643 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: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -199.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057949 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -53.363 Base-Backbone interact. energy: 0.770 local terms energy: -144.203753 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: 6.081 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -649.596970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.596970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.596970 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -205.381 Base-Backbone interact. energy: -0.821 local terms energy: -238.285293 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -58.112 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -636.449468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.449468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.449468 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -191.793 Base-Backbone interact. energy: -1.342 local terms energy: -235.495379 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -62.420 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.600777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600777 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -140.729 Base-Backbone interact. energy: -1.089 local terms energy: -211.623901 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -39.494 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -473.814156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.814156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.814156 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -155.313 Base-Backbone interact. energy: 0.001 local terms energy: -195.723035 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -43.906 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -500.829267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829267 (E_RNA) where: Base-Base interactions energy: -305.102 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.300 local terms energy: -195.426973 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -43.508 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -388.985826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985826 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -108.674 Base-Backbone interact. energy: -0.001 local terms energy: -181.210200 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -29.247 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -232.114642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.114642 (E_RNA) where: Base-Base interactions energy: -82.234 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.505 local terms energy: -149.374754 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -6.241 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -220.231100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.231100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.231100 (E_RNA) where: Base-Base interactions energy: -79.348 where: short stacking energy: -65.617 Base-Backbone interact. energy: -1.960 local terms energy: -138.922617 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -3.956 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -190.050639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.050639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.050639 (E_RNA) where: Base-Base interactions energy: -56.880 where: short stacking energy: -56.756 Base-Backbone interact. energy: -0.632 local terms energy: -132.539028 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -4.170 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -194.535241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.535241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.535241 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -48.873 Base-Backbone interact. energy: -0.965 local terms energy: -134.397510 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: 1.210 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -636.201974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.201974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.201974 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -192.580 Base-Backbone interact. energy: 1.095 local terms energy: -236.045354 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -54.047 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -639.399249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.399249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399249 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.622 local terms energy: -237.906504 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -65.629 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -545.738901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738901 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.910 local terms energy: -212.834544 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -43.007 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -575.602382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602382 (E_RNA) where: Base-Base interactions energy: -357.433 where: short stacking energy: -170.859 Base-Backbone interact. energy: 2.124 local terms energy: -220.294081 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -49.336 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -445.030140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.030140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.030140 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -138.121 Base-Backbone interact. energy: -1.276 local terms energy: -186.632567 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -31.119 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -342.258089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258089 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.530 local terms energy: -157.288870 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -14.623 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -242.158025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.158025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158025 (E_RNA) where: Base-Base interactions energy: -91.665 where: short stacking energy: -73.076 Base-Backbone interact. energy: 0.454 local terms energy: -150.946703 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -10.184 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -225.711790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.711790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.711790 (E_RNA) where: Base-Base interactions energy: -82.189 where: short stacking energy: -81.678 Base-Backbone interact. energy: 0.366 local terms energy: -143.888991 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -10.085 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -197.622897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.622897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.622897 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.767 local terms energy: -136.167612 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: 4.994 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -202.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.223260 (E_RNA) where: Base-Base interactions energy: -91.657 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.023 local terms energy: -110.543058 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: 4.084 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -676.716810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.716810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.716810 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -216.539 Base-Backbone interact. energy: -1.255 local terms energy: -239.665831 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -61.204 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -642.862693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.862693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.862693 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -184.599 Base-Backbone interact. energy: -0.096 local terms energy: -218.457191 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -56.693 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -617.366306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.366306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.366306 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -195.066 Base-Backbone interact. energy: -0.090 local terms energy: -223.438725 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -63.213 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -541.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032761 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.914 local terms energy: -200.968799 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -43.586 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -410.514287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.514287 (E_RNA) where: Base-Base interactions energy: -241.193 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.852 local terms energy: -168.469086 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -22.798 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -371.192755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.192755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.192755 (E_RNA) where: Base-Base interactions energy: -197.086 where: short stacking energy: -98.045 Base-Backbone interact. energy: -3.089 local terms energy: -171.017287 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.379 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -229.274462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.274462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.274462 (E_RNA) where: Base-Base interactions energy: -87.437 where: short stacking energy: -60.506 Base-Backbone interact. energy: -1.062 local terms energy: -140.775293 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -232.687641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.687641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687641 (E_RNA) where: Base-Base interactions energy: -78.357 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.367 local terms energy: -153.963922 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -5.245 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -185.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.582286 (E_RNA) where: Base-Base interactions energy: -57.368 where: short stacking energy: -42.015 Base-Backbone interact. energy: -1.206 local terms energy: -127.007503 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: 9.791 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -197.041219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.041219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.041219 (E_RNA) where: Base-Base interactions energy: -72.531 where: short stacking energy: -50.043 Base-Backbone interact. energy: 0.353 local terms energy: -124.863145 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 12.167 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -674.311337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.311337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.311337 (E_RNA) where: Base-Base interactions energy: -452.340 where: short stacking energy: -209.510 Base-Backbone interact. energy: 2.574 local terms energy: -224.545769 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -56.401 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -636.622985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.622985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.622985 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -191.677 Base-Backbone interact. energy: -0.507 local terms energy: -233.092587 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -56.645 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -617.540959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.540959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.540959 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -166.411 Base-Backbone interact. energy: 1.756 local terms energy: -240.711220 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -55.842 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -532.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642444 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -157.066 Base-Backbone interact. energy: -1.143 local terms energy: -191.671634 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -45.575 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -441.725565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.725565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.725565 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.816 local terms energy: -188.405192 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -36.322 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -357.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.504067 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -102.588 Base-Backbone interact. energy: -1.695 local terms energy: -167.077538 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -10.675 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -263.177668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.177668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.177668 (E_RNA) where: Base-Base interactions energy: -110.178 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.720 local terms energy: -152.280122 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -13.874 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -209.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.660762 (E_RNA) where: Base-Base interactions energy: -88.134 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.634 local terms energy: -120.892508 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -3.339 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -195.473929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473929 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -42.468 Base-Backbone interact. energy: -1.636 local terms energy: -139.500630 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: 0.537 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -180.275429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.275429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.275429 (E_RNA) where: Base-Base interactions energy: -50.327 where: short stacking energy: -49.735 Base-Backbone interact. energy: 0.484 local terms energy: -130.432927 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: 2.062 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -670.334992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.334992 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -193.371 Base-Backbone interact. energy: -0.784 local terms energy: -228.233096 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -54.543 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -635.450330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.450330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.450330 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.398 local terms energy: -224.294452 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -55.915 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -619.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066760 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -197.672 Base-Backbone interact. energy: 3.204 local terms energy: -229.899107 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -60.400 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -525.463986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.463986 (E_RNA) where: Base-Base interactions energy: -334.471 where: short stacking energy: -161.260 Base-Backbone interact. energy: -1.073 local terms energy: -189.920587 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -42.732 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -340.039303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.039303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.039303 (E_RNA) where: Base-Base interactions energy: -180.974 where: short stacking energy: -93.035 Base-Backbone interact. energy: -1.647 local terms energy: -157.417803 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -9.657 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: 44 Temperature: 1.150000 Total energy: -421.121275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.121275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.121275 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.337 local terms energy: -179.371028 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.934 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -238.320388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.320388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.320388 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -81.533 Base-Backbone interact. energy: -1.716 local terms energy: -150.225204 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -13.319 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -211.536705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536705 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.344 local terms energy: -139.466455 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -0.078 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -205.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.618509 (E_RNA) where: Base-Base interactions energy: -76.382 where: short stacking energy: -55.941 Base-Backbone interact. energy: -1.294 local terms energy: -127.941929 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -9.199 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -183.604528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.604528 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -43.424 Base-Backbone interact. energy: 2.740 local terms energy: -130.567201 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: 6.756 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -664.767999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.767999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.767999 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -193.058 Base-Backbone interact. energy: -2.118 local terms energy: -241.931441 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -57.901 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -643.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.058910 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -187.540 Base-Backbone interact. energy: -0.965 local terms energy: -237.867412 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -58.536 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -639.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591779 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.421 local terms energy: -224.561844 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -60.843 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -529.381170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381170 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -145.190 Base-Backbone interact. energy: -1.117 local terms energy: -188.603055 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -31.733 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -341.077164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077164 (E_RNA) where: Base-Base interactions energy: -173.575 where: short stacking energy: -99.758 Base-Backbone interact. energy: -1.273 local terms energy: -166.228673 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -15.603 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: 45 Temperature: 1.150000 Total energy: -432.273358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.273358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.273358 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.527 local terms energy: -184.162496 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -30.477 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -226.448124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.448124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.448124 (E_RNA) where: Base-Base interactions energy: -87.654 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.543 local terms energy: -138.251424 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -3.008 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -231.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432869 (E_RNA) where: Base-Base interactions energy: -98.273 where: short stacking energy: -66.746 Base-Backbone interact. energy: -1.249 local terms energy: -131.910387 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: 3.086 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -200.472506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.472506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.472506 (E_RNA) where: Base-Base interactions energy: -60.587 where: short stacking energy: -58.001 Base-Backbone interact. energy: 1.303 local terms energy: -141.188518 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 0.564 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -195.223848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.223848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.223848 (E_RNA) where: Base-Base interactions energy: -67.830 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.409 local terms energy: -126.985238 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.756 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -666.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.911754 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -185.662 Base-Backbone interact. energy: -2.297 local terms energy: -231.725514 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -51.288 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -637.669729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.669729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.669729 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -183.176 Base-Backbone interact. energy: -0.048 local terms energy: -238.872102 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -57.606 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -622.581731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.581731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.581731 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -195.851 Base-Backbone interact. energy: -0.090 local terms energy: -215.132500 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -62.324 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -514.989208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989208 (E_RNA) where: Base-Base interactions energy: -316.065 where: short stacking energy: -149.922 Base-Backbone interact. energy: 0.016 local terms energy: -198.940155 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -36.828 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -476.724071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.724071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724071 (E_RNA) where: Base-Base interactions energy: -286.288 where: short stacking energy: -145.135 Base-Backbone interact. energy: 1.452 local terms energy: -191.887337 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -42.061 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -307.114412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.114412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.114412 (E_RNA) where: Base-Base interactions energy: -146.007 where: short stacking energy: -86.405 Base-Backbone interact. energy: -1.289 local terms energy: -159.818348 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -20.844 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -222.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.923554 (E_RNA) where: Base-Base interactions energy: -77.794 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.528 local terms energy: -144.601851 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -5.854 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -253.916646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.916646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.916646 (E_RNA) where: Base-Base interactions energy: -107.119 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.197 local terms energy: -146.600903 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -4.488 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -200.918866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.918866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.918866 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.547 local terms energy: -126.707662 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 3.465 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -193.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.540505 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -53.273 Base-Backbone interact. energy: -2.238 local terms energy: -130.248719 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 8.130 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -664.751207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.751207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.751207 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -195.533 Base-Backbone interact. energy: -1.043 local terms energy: -226.500355 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -51.857 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -629.586776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.586776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.586776 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -200.294 Base-Backbone interact. energy: -0.268 local terms energy: -221.673781 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -53.888 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -603.760618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760618 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -183.774 Base-Backbone interact. energy: -0.377 local terms energy: -221.479455 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -57.091 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: 47 Temperature: 1.050000 Total energy: -465.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171132 (E_RNA) where: Base-Base interactions energy: -302.959 where: short stacking energy: -147.016 Base-Backbone interact. energy: -2.725 local terms energy: -159.486749 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -34.151 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -438.184997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.184997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184997 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -125.311 Base-Backbone interact. energy: -1.201 local terms energy: -177.883485 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -26.900 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -311.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892264 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -89.127 Base-Backbone interact. energy: -1.210 local terms energy: -159.824631 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -14.060 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -212.763924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.763924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.763924 (E_RNA) where: Base-Base interactions energy: -81.342 where: short stacking energy: -63.696 Base-Backbone interact. energy: -1.745 local terms energy: -129.676473 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: 2.169 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -245.047133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.047133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.047133 (E_RNA) where: Base-Base interactions energy: -112.872 where: short stacking energy: -53.926 Base-Backbone interact. energy: 0.105 local terms energy: -132.280180 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -4.337 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -211.939539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939539 (E_RNA) where: Base-Base interactions energy: -87.990 where: short stacking energy: -59.206 Base-Backbone interact. energy: -1.542 local terms energy: -122.406922 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: 1.755 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -201.671937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.671937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.671937 (E_RNA) where: Base-Base interactions energy: -79.659 where: short stacking energy: -60.431 Base-Backbone interact. energy: 0.638 local terms energy: -122.651037 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -0.744 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -648.886407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.886407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.886407 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -193.521 Base-Backbone interact. energy: -0.678 local terms energy: -220.527970 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -52.381 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -609.063333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063333 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -188.637 Base-Backbone interact. energy: -2.227 local terms energy: -207.268315 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -47.434 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -597.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219834 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -182.588 Base-Backbone interact. energy: 2.105 local terms energy: -212.272969 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -53.721 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -512.148108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148108 (E_RNA) where: Base-Base interactions energy: -324.822 where: short stacking energy: -135.325 Base-Backbone interact. energy: 1.977 local terms energy: -189.303065 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -34.889 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -440.203705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.203705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203705 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -123.620 Base-Backbone interact. energy: -2.084 local terms energy: -172.980834 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -29.566 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -306.889682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.889682 (E_RNA) where: Base-Base interactions energy: -141.811 where: short stacking energy: -89.381 Base-Backbone interact. energy: 0.696 local terms energy: -165.774648 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -17.723 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -216.739185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.739185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.739185 (E_RNA) where: Base-Base interactions energy: -83.083 where: short stacking energy: -60.980 Base-Backbone interact. energy: -1.158 local terms energy: -132.498867 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -2.967 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -212.031229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.031229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.031229 (E_RNA) where: Base-Base interactions energy: -74.963 where: short stacking energy: -70.611 Base-Backbone interact. energy: 0.903 local terms energy: -137.970791 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -8.130 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -218.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669404 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -50.888 Base-Backbone interact. energy: 0.029 local terms energy: -147.576242 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -3.913 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -188.260935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.260935 (E_RNA) where: Base-Base interactions energy: -49.001 where: short stacking energy: -36.591 Base-Backbone interact. energy: -1.137 local terms energy: -138.123866 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -649.557831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.557831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.557831 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -186.748 Base-Backbone interact. energy: -2.069 local terms energy: -230.579307 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -50.787 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -626.359848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.359848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.359848 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -187.237 Base-Backbone interact. energy: 0.611 local terms energy: -241.534196 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -59.807 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293096 (E_RNA) where: Base-Base interactions energy: -348.306 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.636 local terms energy: -223.351066 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -529.290918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290918 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.094 local terms energy: -203.115902 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -41.847 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: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -453.251791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.251791 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.828 local terms energy: -181.590785 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -30.249 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -340.177377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.177377 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.357 local terms energy: -151.843023 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -20.328 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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -279.184592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.184592 (E_RNA) where: Base-Base interactions energy: -127.565 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.627 local terms energy: -150.993074 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -6.936 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -242.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.048243 (E_RNA) where: Base-Base interactions energy: -84.209 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.021 local terms energy: -157.818006 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -11.087 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -190.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.364533 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -52.709 Base-Backbone interact. energy: 2.803 local terms energy: -121.614273 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: 1.805 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -197.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.770095 (E_RNA) where: Base-Base interactions energy: -75.521 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.601 local terms energy: -121.648892 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -12.556 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -657.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.025392 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -203.341 Base-Backbone interact. energy: -2.116 local terms energy: -220.391428 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -51.119 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -630.362548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.362548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.362548 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -200.028 Base-Backbone interact. energy: -0.379 local terms energy: -226.595499 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -61.304 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -569.963809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963809 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -170.074 Base-Backbone interact. energy: 1.769 local terms energy: -201.082533 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -40.178 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -516.769383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.769383 (E_RNA) where: Base-Base interactions energy: -309.556 where: short stacking energy: -148.227 Base-Backbone interact. energy: -1.445 local terms energy: -205.768144 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -41.766 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -463.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.136771 (E_RNA) where: Base-Base interactions energy: -277.204 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.113 local terms energy: -185.820225 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -28.015 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -312.506383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.506383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.506383 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -80.240 Base-Backbone interact. energy: -0.488 local terms energy: -158.133678 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -10.616 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -299.097643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.097643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097643 (E_RNA) where: Base-Base interactions energy: -146.546 where: short stacking energy: -102.683 Base-Backbone interact. energy: 1.673 local terms energy: -154.224446 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -19.700 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -205.965881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.965881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.965881 (E_RNA) where: Base-Base interactions energy: -89.289 where: short stacking energy: -63.066 Base-Backbone interact. energy: -1.943 local terms energy: -114.733557 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: 4.826 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -197.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.531880 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -55.282 Base-Backbone interact. energy: 0.094 local terms energy: -140.323667 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -178.758222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.758222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.758222 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -50.634 Base-Backbone interact. energy: 0.334 local terms energy: -120.701651 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: 7.226 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -651.133918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.133918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133918 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -183.740 Base-Backbone interact. energy: -0.567 local terms energy: -228.649598 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -47.331 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -632.094951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.094951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.094951 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -183.276 Base-Backbone interact. energy: 0.242 local terms energy: -221.766092 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -49.583 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -586.648467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.648467 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -178.202 Base-Backbone interact. energy: -1.022 local terms energy: -213.646335 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -49.372 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -473.605482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.605482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.605482 (E_RNA) where: Base-Base interactions energy: -287.596 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.696 local terms energy: -185.312854 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -34.633 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -465.193833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.193833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.193833 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.817 local terms energy: -192.945229 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -23.099 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -285.164365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.164365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.164365 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -79.264 Base-Backbone interact. energy: -1.401 local terms energy: -151.983600 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: 2.556 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -241.424131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.424131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.424131 (E_RNA) where: Base-Base interactions energy: -112.383 where: short stacking energy: -75.051 Base-Backbone interact. energy: 0.213 local terms energy: -129.254393 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 5.368 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -213.103650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.103650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.103650 (E_RNA) where: Base-Base interactions energy: -68.115 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.696 local terms energy: -144.293071 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -3.311 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -198.032886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.032886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.032886 (E_RNA) where: Base-Base interactions energy: -63.791 where: short stacking energy: -61.011 Base-Backbone interact. energy: 1.474 local terms energy: -135.715843 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -1.642 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.009609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.009609 (E_RNA) where: Base-Base interactions energy: -76.492 where: short stacking energy: -67.843 Base-Backbone interact. energy: 0.089 local terms energy: -119.606519 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -0.533 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -659.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.831259 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -193.363 Base-Backbone interact. energy: -1.546 local terms energy: -235.795141 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -56.717 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -619.487954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.487954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487954 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -202.017 Base-Backbone interact. energy: -0.356 local terms energy: -218.324245 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -57.098 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -591.618742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618742 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.522 local terms energy: -213.104606 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -49.156 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -455.384973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.384973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.384973 (E_RNA) where: Base-Base interactions energy: -277.970 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.679 local terms energy: -176.735859 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -23.867 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -474.707149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.707149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.707149 (E_RNA) where: Base-Base interactions energy: -291.441 where: short stacking energy: -126.627 Base-Backbone interact. energy: -1.687 local terms energy: -181.578728 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -32.848 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -316.072295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.072295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.072295 (E_RNA) where: Base-Base interactions energy: -149.164 where: short stacking energy: -90.773 Base-Backbone interact. energy: -2.246 local terms energy: -164.661991 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -36.153 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -235.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028581 (E_RNA) where: Base-Base interactions energy: -87.515 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.457 local terms energy: -147.055732 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -10.363 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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -231.358519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358519 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -66.075 Base-Backbone interact. energy: 1.682 local terms energy: -115.796713 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -7.090 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -210.967710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.967710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.967710 (E_RNA) where: Base-Base interactions energy: -58.959 where: short stacking energy: -54.624 Base-Backbone interact. energy: -1.118 local terms energy: -150.890847 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -5.038 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -185.824265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.824265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.824265 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -36.519 Base-Backbone interact. energy: -1.203 local terms energy: -124.699540 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -0.293 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -649.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.973384 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -180.889 Base-Backbone interact. energy: -1.020 local terms energy: -228.626914 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -46.662 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -622.124461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.124461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.124461 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -196.800 Base-Backbone interact. energy: 0.302 local terms energy: -235.003256 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -58.100 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -606.071171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071171 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -173.180 Base-Backbone interact. energy: -1.145 local terms energy: -219.922218 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -55.947 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: 53 Temperature: 1.050000 Total energy: -494.732449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.732449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.732449 (E_RNA) where: Base-Base interactions energy: -308.198 where: short stacking energy: -124.844 Base-Backbone interact. energy: 0.125 local terms energy: -186.659632 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -40.363 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -442.790885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.790885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790885 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.442 local terms energy: -175.877187 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -31.475 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -277.159325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.159325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159325 (E_RNA) where: Base-Base interactions energy: -122.347 where: short stacking energy: -94.924 Base-Backbone interact. energy: -1.106 local terms energy: -153.706488 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -18.348 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -285.979329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.979329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979329 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -91.635 Base-Backbone interact. energy: 6.096 local terms energy: -153.637258 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -16.844 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -267.751217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.751217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.751217 (E_RNA) where: Base-Base interactions energy: -121.426 where: short stacking energy: -66.551 Base-Backbone interact. energy: 2.807 local terms energy: -149.132330 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -3.151 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -195.291701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291701 (E_RNA) where: Base-Base interactions energy: -70.892 where: short stacking energy: -52.380 Base-Backbone interact. energy: 1.475 local terms energy: -125.875264 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 9.429 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -202.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.722282 (E_RNA) where: Base-Base interactions energy: -74.402 where: short stacking energy: -74.442 Base-Backbone interact. energy: 4.155 local terms energy: -132.476018 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_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: -649.303895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.303895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.303895 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -208.363 Base-Backbone interact. energy: -1.198 local terms energy: -243.271128 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -59.038 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -664.056086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.056086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.056086 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -207.683 Base-Backbone interact. energy: 1.364 local terms energy: -246.942824 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -65.156 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -628.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598599 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.755 local terms energy: -226.977868 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -58.892 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -514.065491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.065491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.065491 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.107 local terms energy: -185.323990 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -35.472 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -445.619027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.619027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.619027 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.388 local terms energy: -190.472611 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -26.410 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -283.941746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.941746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.941746 (E_RNA) where: Base-Base interactions energy: -109.544 where: short stacking energy: -103.779 Base-Backbone interact. energy: 0.925 local terms energy: -175.322688 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -27.576 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -279.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548741 (E_RNA) where: Base-Base interactions energy: -131.019 where: short stacking energy: -77.143 Base-Backbone interact. energy: -1.664 local terms energy: -146.866089 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: 2.729 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -256.630250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.630250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.630250 (E_RNA) where: Base-Base interactions energy: -118.824 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.798 local terms energy: -137.007849 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.121 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -191.979917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.979917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.979917 (E_RNA) where: Base-Base interactions energy: -60.431 where: short stacking energy: -48.842 Base-Backbone interact. energy: 1.123 local terms energy: -132.672220 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -1.658 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -192.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.754326 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.584 local terms energy: -144.060960 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: 5.385 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: 55 Temperature: 0.900000 Total energy: -638.524062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.524062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.524062 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -194.043 Base-Backbone interact. energy: -0.411 local terms energy: -232.634126 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -59.780 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -647.229134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.229134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.229134 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -200.940 Base-Backbone interact. energy: -0.621 local terms energy: -235.827124 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -63.266 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: 55 Temperature: 1.000000 Total energy: -636.994748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.994748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.994748 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -177.906 Base-Backbone interact. energy: 0.921 local terms energy: -227.991833 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -54.016 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -498.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500820 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -149.678 Base-Backbone interact. energy: -1.051 local terms energy: -184.389618 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -37.782 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -463.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.529123 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.357 local terms energy: -199.548850 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -31.204 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -335.004737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.004737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.004737 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -96.465 Base-Backbone interact. energy: -1.725 local terms energy: -168.436339 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -12.233 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -230.340166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340166 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.588 local terms energy: -148.684224 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -6.223 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -233.492853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.492853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492853 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -79.127 Base-Backbone interact. energy: 6.052 local terms energy: -143.778599 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -16.334 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -192.761845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.761845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.761845 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -42.796 Base-Backbone interact. energy: 0.348 local terms energy: -123.552260 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: 5.788 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -195.515599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.515599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.515599 (E_RNA) where: Base-Base interactions energy: -57.520 where: short stacking energy: -46.335 Base-Backbone interact. energy: 0.398 local terms energy: -138.393857 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -3.684 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -654.691979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.691979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.691979 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -211.618 Base-Backbone interact. energy: 0.385 local terms energy: -246.123383 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -64.447 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.108186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108186 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.168 local terms energy: -228.076837 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -55.345 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -596.667968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667968 (E_RNA) where: Base-Base interactions energy: -377.351 where: short stacking energy: -161.976 Base-Backbone interact. energy: -1.444 local terms energy: -217.872722 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -44.013 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -511.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.854982 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -148.666 Base-Backbone interact. energy: -1.373 local terms energy: -180.808506 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -35.557 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: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -450.997841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.997841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997841 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.415 local terms energy: -178.279530 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -35.023 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -360.163023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163023 (E_RNA) where: Base-Base interactions energy: -178.666 where: short stacking energy: -102.977 Base-Backbone interact. energy: 1.160 local terms energy: -182.657896 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -27.266 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -258.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.856915 (E_RNA) where: Base-Base interactions energy: -98.678 where: short stacking energy: -64.184 Base-Backbone interact. energy: -1.413 local terms energy: -158.765772 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -4.572 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -208.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.466628 (E_RNA) where: Base-Base interactions energy: -80.570 where: short stacking energy: -57.065 Base-Backbone interact. energy: 1.479 local terms energy: -129.375685 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: 3.108 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -200.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.272639 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -58.068 Base-Backbone interact. energy: 0.392 local terms energy: -136.785348 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: 6.121 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -190.497589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.497589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.497589 (E_RNA) where: Base-Base interactions energy: -57.221 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.232 local terms energy: -133.045383 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: 3.772 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -656.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.833025 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.494 local terms energy: -249.311806 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -72.756 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -648.825838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.825838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825838 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -197.684 Base-Backbone interact. energy: -0.048 local terms energy: -252.460172 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -76.676 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -588.207258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207258 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.929 local terms energy: -210.513111 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.906 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -511.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.000250 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -164.395 Base-Backbone interact. energy: 0.944 local terms energy: -178.940375 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -41.027 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -444.568662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.568662 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.072 local terms energy: -185.945054 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -22.967 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -338.249332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.249332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.249332 (E_RNA) where: Base-Base interactions energy: -170.782 where: short stacking energy: -110.139 Base-Backbone interact. energy: -1.231 local terms energy: -166.236729 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -19.430 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -248.801405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.801405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.801405 (E_RNA) where: Base-Base interactions energy: -85.555 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.864 local terms energy: -162.382291 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -9.775 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -218.214410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.214410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.214410 (E_RNA) where: Base-Base interactions energy: -75.647 where: short stacking energy: -59.448 Base-Backbone interact. energy: -0.424 local terms energy: -142.144166 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -5.258 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -202.235955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.235955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.235955 (E_RNA) where: Base-Base interactions energy: -79.272 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.099 local terms energy: -122.865143 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -10.676 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -189.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.451516 (E_RNA) where: Base-Base interactions energy: -68.752 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.671 local terms energy: -120.028901 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 12.733 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -697.757221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.757221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.757221 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -229.428 Base-Backbone interact. energy: -0.858 local terms energy: -253.837238 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -69.613 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -641.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.773560 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -191.087 Base-Backbone interact. energy: 0.212 local terms energy: -236.091489 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -55.166 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: 58 Temperature: 1.000000 Total energy: -586.105629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105629 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.087 local terms energy: -209.562023 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -55.407 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -534.916309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.916309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916309 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -157.047 Base-Backbone interact. energy: 0.030 local terms energy: -207.817898 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -56.576 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -426.249773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.249773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249773 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -121.178 Base-Backbone interact. energy: -1.074 local terms energy: -193.738559 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -28.843 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -353.502899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.502899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.502899 (E_RNA) where: Base-Base interactions energy: -200.421 where: short stacking energy: -107.883 Base-Backbone interact. energy: -2.144 local terms energy: -150.938194 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -15.357 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -221.505393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.505393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505393 (E_RNA) where: Base-Base interactions energy: -77.179 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.693 local terms energy: -143.633114 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -3.315 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -196.599129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.599129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.599129 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -65.917 Base-Backbone interact. energy: -2.632 local terms energy: -123.792660 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -0.179 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -225.766205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.766205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.766205 (E_RNA) where: Base-Base interactions energy: -92.716 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.721 local terms energy: -132.329604 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -216.366530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366530 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -44.356 Base-Backbone interact. energy: -1.055 local terms energy: -118.041394 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 7.023 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -682.512430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.512430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.512430 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.130 local terms energy: -241.004790 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -643.240368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.240368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.240368 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.613 local terms energy: -224.485491 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -56.248 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -610.525909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525909 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.758 local terms energy: -223.317213 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -54.716 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -513.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.266503 (E_RNA) where: Base-Base interactions energy: -322.667 where: short stacking energy: -145.228 Base-Backbone interact. energy: -2.299 local terms energy: -188.300112 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -35.389 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -444.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.289091 (E_RNA) where: Base-Base interactions energy: -255.076 where: short stacking energy: -135.938 Base-Backbone interact. energy: -1.699 local terms energy: -187.514482 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -30.220 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -342.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.989217 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -102.866 Base-Backbone interact. energy: -1.647 local terms energy: -176.948396 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -21.790 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -223.918279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918279 (E_RNA) where: Base-Base interactions energy: -68.617 where: short stacking energy: -63.313 Base-Backbone interact. energy: 1.263 local terms energy: -156.564584 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -4.794 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -251.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.692411 (E_RNA) where: Base-Base interactions energy: -123.010 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.554 local terms energy: -128.127770 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -9.316 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -201.643558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643558 (E_RNA) where: Base-Base interactions energy: -54.652 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.652 local terms energy: -146.339882 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: 0.561 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -213.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.848628 (E_RNA) where: Base-Base interactions energy: -94.583 where: short stacking energy: -51.420 Base-Backbone interact. energy: -1.175 local terms energy: -118.090496 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: 4.320 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -673.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.356466 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -208.977 Base-Backbone interact. energy: -0.046 local terms energy: -240.405273 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -69.802 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -631.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.323202 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -201.343 Base-Backbone interact. energy: -0.971 local terms energy: -234.253234 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -61.714 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -600.790953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790953 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.210 local terms energy: -226.786584 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -54.667 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -481.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.925535 (E_RNA) where: Base-Base interactions energy: -307.909 where: short stacking energy: -159.858 Base-Backbone interact. energy: 1.766 local terms energy: -175.782307 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -34.364 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -451.407572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.407572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.407572 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -139.391 Base-Backbone interact. energy: -1.133 local terms energy: -183.632640 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -31.525 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -331.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.980077 (E_RNA) where: Base-Base interactions energy: -183.221 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.830 local terms energy: -147.929258 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -12.357 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: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -232.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494548 (E_RNA) where: Base-Base interactions energy: -76.032 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.683 local terms energy: -155.779743 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -4.840 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -229.647433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647433 (E_RNA) where: Base-Base interactions energy: -87.035 where: short stacking energy: -61.849 Base-Backbone interact. energy: 1.358 local terms energy: -143.970505 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -3.245 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -188.952331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.952331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.952331 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -43.856 Base-Backbone interact. energy: -1.079 local terms energy: -136.721066 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -0.717 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -180.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091873 (E_RNA) where: Base-Base interactions energy: -76.402 where: short stacking energy: -45.660 Base-Backbone interact. energy: 0.008 local terms energy: -103.698000 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: 9.338 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -689.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.989714 (E_RNA) where: Base-Base interactions energy: -451.657 where: short stacking energy: -219.082 Base-Backbone interact. energy: 0.921 local terms energy: -239.254022 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -69.922 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -665.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.036471 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -212.505 Base-Backbone interact. energy: -1.095 local terms energy: -217.299877 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -60.241 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -610.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297418 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -190.351 Base-Backbone interact. energy: -0.475 local terms energy: -210.688811 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -54.711 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -473.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.502426 (E_RNA) where: Base-Base interactions energy: -280.190 where: short stacking energy: -158.826 Base-Backbone interact. energy: 0.938 local terms energy: -194.249891 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -34.295 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -492.073640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.073640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.073640 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.348 local terms energy: -181.327255 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -33.599 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -334.722586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.722586 (E_RNA) where: Base-Base interactions energy: -172.556 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.729 local terms energy: -161.436909 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -15.020 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -247.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.762029 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.337 local terms energy: -163.157192 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -7.770 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -215.002218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.002218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.002218 (E_RNA) where: Base-Base interactions energy: -70.112 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.403 local terms energy: -144.487432 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -2.180 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -206.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.577091 (E_RNA) where: Base-Base interactions energy: -81.712 where: short stacking energy: -59.282 Base-Backbone interact. energy: -1.345 local terms energy: -123.520427 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: 11.824 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: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -189.994779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.994779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.994779 (E_RNA) where: Base-Base interactions energy: -58.301 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.365 local terms energy: -131.329214 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: 3.280 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -695.897497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.897497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.897497 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -233.315 Base-Backbone interact. energy: -1.001 local terms energy: -240.242852 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -74.715 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -646.581007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.581007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.581007 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -194.499 Base-Backbone interact. energy: 1.061 local terms energy: -229.133454 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -56.612 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -614.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126118 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.289 local terms energy: -234.226193 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -61.842 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -476.276247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276247 (E_RNA) where: Base-Base interactions energy: -276.518 where: short stacking energy: -156.322 Base-Backbone interact. energy: 0.148 local terms energy: -199.906365 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -40.994 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -469.525854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.525854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.525854 (E_RNA) where: Base-Base interactions energy: -290.334 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.473 local terms energy: -178.718607 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -39.713 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -345.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.105487 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.565 local terms energy: -182.577827 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -23.500 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -236.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.369161 (E_RNA) where: Base-Base interactions energy: -83.983 where: short stacking energy: -83.202 Base-Backbone interact. energy: 1.135 local terms energy: -153.521786 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -5.575 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -211.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.354202 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.086 local terms energy: -139.349552 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: 4.752 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -192.978998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.978998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.978998 (E_RNA) where: Base-Base interactions energy: -76.024 where: short stacking energy: -61.457 Base-Backbone interact. energy: 5.533 local terms energy: -122.487692 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -0.717 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -186.702238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.702238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.702238 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.756 local terms energy: -124.079678 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: 9.193 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -690.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.468083 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -218.236 Base-Backbone interact. energy: -0.164 local terms energy: -254.953732 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -66.817 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: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -660.173976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.173976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.173976 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -202.804 Base-Backbone interact. energy: 0.129 local terms energy: -218.985940 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -60.649 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -614.510433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.510433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.510433 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -175.834 Base-Backbone interact. energy: 1.468 local terms energy: -208.757911 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.628 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -436.120797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.120797 (E_RNA) where: Base-Base interactions energy: -237.198 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.738 local terms energy: -198.184897 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -35.630 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -440.440469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.440469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440469 (E_RNA) where: Base-Base interactions energy: -243.316 where: short stacking energy: -107.151 Base-Backbone interact. energy: -5.169 local terms energy: -191.955504 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -23.434 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -371.647257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.647257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647257 (E_RNA) where: Base-Base interactions energy: -199.215 where: short stacking energy: -104.277 Base-Backbone interact. energy: 1.877 local terms energy: -174.309803 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -21.110 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -261.607956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.607956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.607956 (E_RNA) where: Base-Base interactions energy: -108.302 where: short stacking energy: -91.766 Base-Backbone interact. energy: 1.211 local terms energy: -154.517184 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -15.305 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -201.764121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764121 (E_RNA) where: Base-Base interactions energy: -58.071 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.357 local terms energy: -143.335890 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 3.915 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -210.892403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.892403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.892403 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -53.977 Base-Backbone interact. energy: 1.529 local terms energy: -142.735497 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: 8.310 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -188.985380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.985380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.985380 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -31.108 Base-Backbone interact. energy: 1.593 local terms energy: -143.956318 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: 13.476 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -692.392062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.392062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.392062 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -220.741 Base-Backbone interact. energy: -0.331 local terms energy: -247.617813 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -63.154 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -647.100046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.100046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.100046 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -186.084 Base-Backbone interact. energy: -1.123 local terms energy: -222.914808 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.662 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.339012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339012 (E_RNA) where: Base-Base interactions energy: -371.395 where: short stacking energy: -183.949 Base-Backbone interact. energy: -0.637 local terms energy: -219.306983 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -56.520 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -468.327094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.327094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327094 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -140.765 Base-Backbone interact. energy: 1.335 local terms energy: -202.784452 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -34.241 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: 64 Temperature: 1.100000 Total energy: -458.907656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.907656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.907656 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -130.358 Base-Backbone interact. energy: -1.609 local terms energy: -189.322024 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -27.163 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -374.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.993673 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -107.517 Base-Backbone interact. energy: 3.057 local terms energy: -176.656795 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -23.316 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -227.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.933412 (E_RNA) where: Base-Base interactions energy: -68.105 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.528 local terms energy: -159.299854 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -14.781 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -228.222178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.222178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222178 (E_RNA) where: Base-Base interactions energy: -92.298 where: short stacking energy: -78.844 Base-Backbone interact. energy: -1.510 local terms energy: -134.414068 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -4.214 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -196.066515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.066515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.066515 (E_RNA) where: Base-Base interactions energy: -73.813 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.561 local terms energy: -121.692531 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: 1.571 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -203.453870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.453870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.453870 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -50.824 Base-Backbone interact. energy: 1.193 local terms energy: -131.303806 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: 4.572 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -699.966487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.966487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.966487 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.173 local terms energy: -245.801901 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -69.923 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -644.542436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.542436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.542436 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -181.811 Base-Backbone interact. energy: 4.285 local terms energy: -233.197923 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -55.081 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -601.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656824 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -185.782 Base-Backbone interact. energy: -1.005 local terms energy: -218.286567 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -53.556 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -531.817414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817414 (E_RNA) where: Base-Base interactions energy: -323.684 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.943 local terms energy: -207.190520 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -43.252 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: 65 Temperature: 1.100000 Total energy: -456.650359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.650359 (E_RNA) where: Base-Base interactions energy: -273.389 where: short stacking energy: -138.411 Base-Backbone interact. energy: -4.798 local terms energy: -178.463355 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -40.003 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -379.048728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.048728 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -102.622 Base-Backbone interact. energy: 0.232 local terms energy: -183.816360 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -24.028 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -258.024477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.024477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.024477 (E_RNA) where: Base-Base interactions energy: -120.694 where: short stacking energy: -56.002 Base-Backbone interact. energy: 3.084 local terms energy: -140.413839 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -1.240 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -212.793489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.793489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.793489 (E_RNA) where: Base-Base interactions energy: -79.088 where: short stacking energy: -57.160 Base-Backbone interact. energy: 0.502 local terms energy: -134.208279 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -8.791 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -185.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.368753 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -44.351 Base-Backbone interact. energy: 0.246 local terms energy: -115.217710 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: 10.077 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -188.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.674428 (E_RNA) where: Base-Base interactions energy: -74.050 where: short stacking energy: -42.506 Base-Backbone interact. energy: 1.639 local terms energy: -116.263192 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: 10.601 Dist. restrs. and SS energy: 0.000 (S_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: -687.634401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.634401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.634401 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -204.652 Base-Backbone interact. energy: 0.718 local terms energy: -239.762432 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -62.467 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -640.590115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.590115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.590115 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -192.339 Base-Backbone interact. energy: 0.273 local terms energy: -238.528929 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -59.557 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -602.213011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213011 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -171.090 Base-Backbone interact. energy: -1.023 local terms energy: -226.584994 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -57.350 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -529.940231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.940231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940231 (E_RNA) where: Base-Base interactions energy: -317.117 where: short stacking energy: -172.179 Base-Backbone interact. energy: -1.227 local terms energy: -211.595597 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.499 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -469.718447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.718447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718447 (E_RNA) where: Base-Base interactions energy: -281.632 where: short stacking energy: -125.990 Base-Backbone interact. energy: -2.353 local terms energy: -185.733942 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -30.367 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -339.485269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.485269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.485269 (E_RNA) where: Base-Base interactions energy: -161.406 where: short stacking energy: -92.150 Base-Backbone interact. energy: 1.035 local terms energy: -179.114017 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -13.941 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -234.393487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.393487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.393487 (E_RNA) where: Base-Base interactions energy: -87.772 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.362 local terms energy: -146.258991 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -9.751 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -222.477665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.477665 (E_RNA) where: Base-Base interactions energy: -84.599 where: short stacking energy: -54.051 Base-Backbone interact. energy: 7.631 local terms energy: -145.510223 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: 3.713 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -191.948115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.948115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.948115 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -42.678 Base-Backbone interact. energy: -0.878 local terms energy: -142.820947 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: 5.301 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -188.602821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.602821 (E_RNA) where: Base-Base interactions energy: -59.723 where: short stacking energy: -41.762 Base-Backbone interact. energy: 1.938 local terms energy: -130.817767 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: 7.119 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: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -702.202617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.202617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.202617 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -226.745 Base-Backbone interact. energy: -0.097 local terms energy: -253.336011 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -69.997 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -644.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.242820 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -197.803 Base-Backbone interact. energy: -2.648 local terms energy: -224.795828 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -62.325 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -601.947999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947999 (E_RNA) where: Base-Base interactions energy: -380.551 where: short stacking energy: -188.830 Base-Backbone interact. energy: -0.348 local terms energy: -221.049177 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -56.878 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -468.899878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899878 (E_RNA) where: Base-Base interactions energy: -279.065 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.612 local terms energy: -189.222224 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -30.659 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -448.428730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428730 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.182 local terms energy: -180.839573 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -26.629 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -370.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.885233 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -108.788 Base-Backbone interact. energy: 0.825 local terms energy: -153.496500 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -243.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.418550 (E_RNA) where: Base-Base interactions energy: -88.828 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.174 local terms energy: -154.416743 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -36.241 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -221.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.698059 (E_RNA) where: Base-Base interactions energy: -90.654 where: short stacking energy: -69.198 Base-Backbone interact. energy: 2.968 local terms energy: -134.012647 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -2.470 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -204.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.135077 (E_RNA) where: Base-Base interactions energy: -76.028 where: short stacking energy: -59.491 Base-Backbone interact. energy: 2.275 local terms energy: -130.382488 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -1.571 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -185.806309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.806309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.806309 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.752 local terms energy: -130.307307 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -0.818 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -717.166117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.166117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.166117 (E_RNA) where: Base-Base interactions energy: -469.333 where: short stacking energy: -225.588 Base-Backbone interact. energy: 0.203 local terms energy: -248.036020 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -72.274 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -613.942561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942561 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -168.177 Base-Backbone interact. energy: -1.603 local terms energy: -220.233951 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -42.546 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -601.299448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299448 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -188.414 Base-Backbone interact. energy: -0.740 local terms energy: -227.450023 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -62.395 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -467.872343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.872343 (E_RNA) where: Base-Base interactions energy: -270.725 where: short stacking energy: -160.792 Base-Backbone interact. energy: 0.017 local terms energy: -197.164560 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -39.971 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -415.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.624887 (E_RNA) where: Base-Base interactions energy: -236.495 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.129 local terms energy: -179.000508 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -33.602 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: 68 Temperature: 1.150000 Total energy: -365.771000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.771000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771000 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -117.037 Base-Backbone interact. energy: 3.109 local terms energy: -163.241156 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -24.698 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -252.270279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.270279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.270279 (E_RNA) where: Base-Base interactions energy: -108.576 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.522 local terms energy: -143.172155 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -1.041 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -214.558937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.558937 (E_RNA) where: Base-Base interactions energy: -79.054 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.534 local terms energy: -134.970414 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -1.248 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -194.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.025462 (E_RNA) where: Base-Base interactions energy: -73.361 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.382 local terms energy: -120.282597 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 9.250 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -191.132984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.132984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.132984 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -51.083 Base-Backbone interact. energy: 1.480 local terms energy: -130.508427 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -0.721 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -705.949818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.949818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.949818 (E_RNA) where: Base-Base interactions energy: -464.604 where: short stacking energy: -211.649 Base-Backbone interact. energy: 0.320 local terms energy: -241.665320 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -67.522 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -621.915999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.915999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915999 (E_RNA) where: Base-Base interactions energy: -401.831 where: short stacking energy: -177.131 Base-Backbone interact. energy: -1.108 local terms energy: -218.977062 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -605.458594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458594 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -185.536 Base-Backbone interact. energy: -0.210 local terms energy: -225.663229 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -59.176 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -486.111778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.111778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.111778 (E_RNA) where: Base-Base interactions energy: -295.671 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.303 local terms energy: -190.137857 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -27.620 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -396.112776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.112776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112776 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.414 local terms energy: -197.162959 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -34.557 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -363.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.138718 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.553 local terms energy: -160.432845 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -21.854 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: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -223.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.046256 (E_RNA) where: Base-Base interactions energy: -82.250 where: short stacking energy: -78.014 Base-Backbone interact. energy: -1.094 local terms energy: -139.702542 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -8.743 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -229.990225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.990225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.990225 (E_RNA) where: Base-Base interactions energy: -82.711 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.427 local terms energy: -146.852270 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -2.868 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -193.705507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.705507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.705507 (E_RNA) where: Base-Base interactions energy: -55.176 where: short stacking energy: -46.085 Base-Backbone interact. energy: -1.120 local terms energy: -137.409179 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -3.062 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -237.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.272628 (E_RNA) where: Base-Base interactions energy: -109.948 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.439 local terms energy: -126.885530 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -9.567 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -726.300233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.300233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.300233 (E_RNA) where: Base-Base interactions energy: -462.885 where: short stacking energy: -233.340 Base-Backbone interact. energy: -0.040 local terms energy: -263.375289 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -76.344 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: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -611.679072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.679072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679072 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -175.355 Base-Backbone interact. energy: -2.270 local terms energy: -205.874792 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -41.192 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -610.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380837 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -191.566 Base-Backbone interact. energy: -1.274 local terms energy: -216.241103 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -58.712 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -528.717952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717952 (E_RNA) where: Base-Base interactions energy: -319.615 where: short stacking energy: -164.184 Base-Backbone interact. energy: 0.075 local terms energy: -209.178095 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -39.990 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -406.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.882481 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -136.936 Base-Backbone interact. energy: -1.505 local terms energy: -183.560758 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -33.146 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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -337.872596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.872596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.872596 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -88.629 Base-Backbone interact. energy: -2.411 local terms energy: -159.670905 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -10.397 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -230.210070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.210070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.210070 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -66.144 Base-Backbone interact. energy: -1.146 local terms energy: -135.050320 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: 1.417 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -212.121583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121583 (E_RNA) where: Base-Base interactions energy: -61.937 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.101 local terms energy: -150.084137 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -2.087 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -211.688587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.688587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.688587 (E_RNA) where: Base-Base interactions energy: -70.942 where: short stacking energy: -59.704 Base-Backbone interact. energy: 0.369 local terms energy: -141.115609 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -2.851 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -181.877916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877916 (E_RNA) where: Base-Base interactions energy: -56.379 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.522 local terms energy: -124.977322 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -2.998 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -708.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.651169 (E_RNA) where: Base-Base interactions energy: -464.007 where: short stacking energy: -217.543 Base-Backbone interact. energy: -0.063 local terms energy: -244.581077 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -70.516 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -624.720075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.720075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.720075 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.132 local terms energy: -217.573531 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -56.652 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -593.977083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977083 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.739 local terms energy: -217.107069 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -50.897 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -540.896699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896699 (E_RNA) where: Base-Base interactions energy: -341.263 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.113 local terms energy: -199.520493 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -44.525 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -396.883970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.883970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.883970 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -116.043 Base-Backbone interact. energy: 0.125 local terms energy: -169.564603 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -22.312 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -343.209807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209807 (E_RNA) where: Base-Base interactions energy: -186.377 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.768 local terms energy: -156.064693 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -19.842 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -233.186439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.186439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.186439 (E_RNA) where: Base-Base interactions energy: -93.295 where: short stacking energy: -67.892 Base-Backbone interact. energy: 0.007 local terms energy: -139.899242 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: 0.566 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -224.588357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.588357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.588357 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -76.149 Base-Backbone interact. energy: 1.021 local terms energy: -138.432569 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -1.768 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -201.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955755 (E_RNA) where: Base-Base interactions energy: -71.209 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.392 local terms energy: -130.354977 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 2.069 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -178.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.673471 (E_RNA) where: Base-Base interactions energy: -48.622 where: short stacking energy: -45.100 Base-Backbone interact. energy: 0.783 local terms energy: -130.834549 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: 1.987 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -718.046620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.046620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.046620 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -228.642 Base-Backbone interact. energy: -0.329 local terms energy: -246.120915 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -68.226 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -620.465292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.465292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.465292 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.710 local terms energy: -220.636061 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -49.454 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -623.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.097681 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -190.954 Base-Backbone interact. energy: -0.861 local terms energy: -218.839838 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -56.364 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -513.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504517 (E_RNA) where: Base-Base interactions energy: -306.123 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.756 local terms energy: -206.625511 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -53.868 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: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -390.710818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.710818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.710818 (E_RNA) where: Base-Base interactions energy: -221.771 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.617 local terms energy: -168.322812 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -26.705 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -346.630529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.630529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.630529 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -108.202 Base-Backbone interact. energy: 2.949 local terms energy: -170.967091 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -19.011 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -239.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573006 (E_RNA) where: Base-Base interactions energy: -96.247 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.614 local terms energy: -142.712400 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: 6.544 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -217.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.419236 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -72.459 Base-Backbone interact. energy: 2.056 local terms energy: -132.540538 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 3.086 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -199.058722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.058722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.058722 (E_RNA) where: Base-Base interactions energy: -57.858 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.437 local terms energy: -140.763721 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -1.958 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -199.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854454 (E_RNA) where: Base-Base interactions energy: -68.813 where: short stacking energy: -60.177 Base-Backbone interact. energy: 0.625 local terms energy: -131.665872 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -2.439 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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -728.885643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.885643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.885643 (E_RNA) where: Base-Base interactions energy: -479.929 where: short stacking energy: -239.357 Base-Backbone interact. energy: 0.475 local terms energy: -249.430975 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -75.013 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -629.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.329309 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -190.805 Base-Backbone interact. energy: -0.635 local terms energy: -228.410035 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -58.128 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: 73 Temperature: 1.000000 Total energy: -610.237979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237979 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -167.047 Base-Backbone interact. energy: 0.432 local terms energy: -215.646068 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -52.329 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -529.049422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.049422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.049422 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.538 local terms energy: -204.341475 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -36.706 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: 73 Temperature: 1.100000 Total energy: -408.321918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.321918 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -123.438 Base-Backbone interact. energy: 0.105 local terms energy: -159.242898 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -27.396 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -344.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212787 (E_RNA) where: Base-Base interactions energy: -191.464 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.636 local terms energy: -152.111932 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -20.714 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -226.002652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.002652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.002652 (E_RNA) where: Base-Base interactions energy: -82.833 where: short stacking energy: -76.332 Base-Backbone interact. energy: -0.457 local terms energy: -142.712607 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -12.068 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -200.054627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.054627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.054627 (E_RNA) where: Base-Base interactions energy: -65.693 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.173 local terms energy: -134.188285 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -2.401 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -205.367956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.367956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.367956 (E_RNA) where: Base-Base interactions energy: -84.142 where: short stacking energy: -71.879 Base-Backbone interact. energy: 2.433 local terms energy: -123.658465 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -7.727 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -180.917992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917992 (E_RNA) where: Base-Base interactions energy: -62.591 where: short stacking energy: -45.410 Base-Backbone interact. energy: -1.230 local terms energy: -117.096071 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: 12.167 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -732.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.901955 (E_RNA) where: Base-Base interactions energy: -483.895 where: short stacking energy: -246.538 Base-Backbone interact. energy: 0.061 local terms energy: -249.068460 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -73.785 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -624.739747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.739747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.739747 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.349 local terms energy: -224.551182 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -55.846 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -603.585808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585808 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -162.725 Base-Backbone interact. energy: -1.180 local terms energy: -218.739510 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -46.728 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: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -516.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.136617 (E_RNA) where: Base-Base interactions energy: -300.334 where: short stacking energy: -160.107 Base-Backbone interact. energy: 0.401 local terms energy: -216.203933 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -47.502 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -387.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913361 (E_RNA) where: Base-Base interactions energy: -219.319 where: short stacking energy: -130.589 Base-Backbone interact. energy: -1.642 local terms energy: -166.951588 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -20.084 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -355.797559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.797559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.797559 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -87.889 Base-Backbone interact. energy: -1.025 local terms energy: -153.040518 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -24.244 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -225.529369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.529369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.529369 (E_RNA) where: Base-Base interactions energy: -79.912 where: short stacking energy: -77.569 Base-Backbone interact. energy: 3.813 local terms energy: -149.430222 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -0.946 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -199.225143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225143 (E_RNA) where: Base-Base interactions energy: -67.122 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.418 local terms energy: -131.685086 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 2.653 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -222.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.704618 (E_RNA) where: Base-Base interactions energy: -81.860 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.772 local terms energy: -140.072955 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -27.272 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: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -190.747059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.747059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.747059 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -56.534 Base-Backbone interact. energy: -1.041 local terms energy: -130.294537 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 0.061 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -715.688863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.688863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.688863 (E_RNA) where: Base-Base interactions energy: -467.596 where: short stacking energy: -229.320 Base-Backbone interact. energy: -0.363 local terms energy: -247.729337 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -71.818 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -615.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030442 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -166.762 Base-Backbone interact. energy: -1.574 local terms energy: -201.342976 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -45.246 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -609.831642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.831642 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -176.308 Base-Backbone interact. energy: -0.772 local terms energy: -220.836021 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -46.136 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -501.884928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.884928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.884928 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.922 local terms energy: -201.583397 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -36.262 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -371.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454073 (E_RNA) where: Base-Base interactions energy: -204.313 where: short stacking energy: -98.803 Base-Backbone interact. energy: -1.711 local terms energy: -165.429578 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -22.345 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -244.970328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.970328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.970328 (E_RNA) where: Base-Base interactions energy: -103.946 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.595 local terms energy: -140.429101 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -4.776 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -321.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.738144 (E_RNA) where: Base-Base interactions energy: -171.713 where: short stacking energy: -106.933 Base-Backbone interact. energy: -0.983 local terms energy: -149.041767 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -16.615 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -208.044247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044247 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -67.894 Base-Backbone interact. energy: -2.001 local terms energy: -135.158101 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: 3.679 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -215.656776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.656776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656776 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.758 local terms energy: -137.258975 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: 2.304 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -176.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.680061 (E_RNA) where: Base-Base interactions energy: -53.372 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.891 local terms energy: -122.417654 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: 10.893 Dist. restrs. and SS energy: 0.000 (S_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: -706.743341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.743341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.743341 (E_RNA) where: Base-Base interactions energy: -463.403 where: short stacking energy: -229.212 Base-Backbone interact. energy: 1.282 local terms energy: -244.622458 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -73.611 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -637.035019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.035019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.035019 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -182.633 Base-Backbone interact. energy: -0.390 local terms energy: -223.000354 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -49.400 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.559764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559764 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -190.930 Base-Backbone interact. energy: -0.468 local terms energy: -232.029075 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -57.234 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -514.835163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.835163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.835163 (E_RNA) where: Base-Base interactions energy: -308.377 where: short stacking energy: -161.809 Base-Backbone interact. energy: 1.095 local terms energy: -207.553419 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -40.906 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -369.427838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.427838 (E_RNA) where: Base-Base interactions energy: -188.737 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.856 local terms energy: -179.834399 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -27.320 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -258.646172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.646172 (E_RNA) where: Base-Base interactions energy: -110.286 where: short stacking energy: -65.107 Base-Backbone interact. energy: -1.600 local terms energy: -146.760301 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -1.694 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -305.598682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598682 (E_RNA) where: Base-Base interactions energy: -143.944 where: short stacking energy: -92.704 Base-Backbone interact. energy: 3.338 local terms energy: -164.992046 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -21.990 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -203.041662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.041662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.041662 (E_RNA) where: Base-Base interactions energy: -65.420 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.078 local terms energy: -137.543813 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: 4.966 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -205.788136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788136 (E_RNA) where: Base-Base interactions energy: -74.603 where: short stacking energy: -59.509 Base-Backbone interact. energy: 0.276 local terms energy: -131.460962 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -3.460 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -175.558175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.558175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.558175 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.134 local terms energy: -128.516414 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: 1.911 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -718.840087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.840087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.840087 (E_RNA) where: Base-Base interactions energy: -466.922 where: short stacking energy: -232.277 Base-Backbone interact. energy: 0.827 local terms energy: -252.744950 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -69.828 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -647.582214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.582214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582214 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -191.191 Base-Backbone interact. energy: -1.130 local terms energy: -236.137811 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -58.660 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -614.817740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.817740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817740 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.630 local terms energy: -222.836875 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.050000 Total energy: -509.487018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487018 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.477 local terms energy: -199.285303 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.431 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -348.620135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.620135 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.832 local terms energy: -169.930572 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -21.002 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -318.064511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.064511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.064511 (E_RNA) where: Base-Base interactions energy: -173.619 where: short stacking energy: -91.280 Base-Backbone interact. energy: 1.975 local terms energy: -146.420272 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -8.963 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -239.547921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547921 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.456 local terms energy: -163.952763 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -15.996 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: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -210.777697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.777697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.777697 (E_RNA) where: Base-Base interactions energy: -72.498 where: short stacking energy: -53.509 Base-Backbone interact. energy: 0.000 local terms energy: -138.279558 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: 1.288 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -208.931206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931206 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.876 local terms energy: -144.378057 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: 8.093 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -168.955592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.955592 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.177 local terms energy: -129.014367 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: 12.108 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -709.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.777035 (E_RNA) where: Base-Base interactions energy: -464.097 where: short stacking energy: -218.569 Base-Backbone interact. energy: 0.568 local terms energy: -246.248134 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -69.684 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -611.786142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.786142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786142 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.784 local terms energy: -228.308888 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -48.570 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -620.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.797100 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -193.638 Base-Backbone interact. energy: 0.000 local terms energy: -213.379438 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -53.280 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -544.156874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156874 (E_RNA) where: Base-Base interactions energy: -332.683 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.385 local terms energy: -211.088960 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -54.511 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -397.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.194441 (E_RNA) where: Base-Base interactions energy: -231.329 where: short stacking energy: -138.673 Base-Backbone interact. energy: 1.175 local terms energy: -167.040911 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -35.970 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: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -319.419464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.419464 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -96.739 Base-Backbone interact. energy: -2.313 local terms energy: -164.583675 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -12.799 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -249.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.473265 (E_RNA) where: Base-Base interactions energy: -116.404 where: short stacking energy: -60.365 Base-Backbone interact. energy: 0.207 local terms energy: -133.276779 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: 1.655 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -212.294071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.294071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.294071 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.946 local terms energy: -139.120048 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -5.882 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -194.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.563362 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -40.502 Base-Backbone interact. energy: -2.496 local terms energy: -147.711010 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 3.628 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -185.290583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.290583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.290583 (E_RNA) where: Base-Base interactions energy: -62.787 where: short stacking energy: -48.673 Base-Backbone interact. energy: -1.949 local terms energy: -120.554306 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: 2.506 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -701.059410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.059410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.059410 (E_RNA) where: Base-Base interactions energy: -459.912 where: short stacking energy: -221.350 Base-Backbone interact. energy: -0.977 local terms energy: -240.171131 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -72.147 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -629.467126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.467126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.467126 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -199.147 Base-Backbone interact. energy: -0.192 local terms energy: -220.571288 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -61.712 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -617.246275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.246275 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -199.936 Base-Backbone interact. energy: -0.567 local terms energy: -234.790188 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -55.989 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -522.006821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006821 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -148.617 Base-Backbone interact. energy: -1.102 local terms energy: -212.376582 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -41.327 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -403.334704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.334704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.334704 (E_RNA) where: Base-Base interactions energy: -222.783 where: short stacking energy: -118.777 Base-Backbone interact. energy: 0.936 local terms energy: -181.487856 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -26.704 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -310.771816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.771816 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.531 local terms energy: -146.042171 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -23.792 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -243.746044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.746044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.746044 (E_RNA) where: Base-Base interactions energy: -87.373 where: short stacking energy: -78.526 Base-Backbone interact. energy: 0.125 local terms energy: -156.497920 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -13.369 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -221.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051130 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.617 local terms energy: -142.642247 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -17.219 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -200.341525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.341525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.341525 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -53.633 Base-Backbone interact. energy: -2.667 local terms energy: -134.432277 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -3.984 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -196.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.885369 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -62.368 Base-Backbone interact. energy: 1.114 local terms energy: -137.378891 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: 1.881 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: 80 Temperature: 0.900000 Total energy: -713.426130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.426130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.426130 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -230.430 Base-Backbone interact. energy: -0.184 local terms energy: -244.334131 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -73.907 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -626.740712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.740712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.740712 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.961 local terms energy: -228.819709 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -51.821 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -618.051132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.051132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.051132 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -198.835 Base-Backbone interact. energy: -0.680 local terms energy: -217.636482 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -54.925 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: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -493.392003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392003 (E_RNA) where: Base-Base interactions energy: -300.575 where: short stacking energy: -131.560 Base-Backbone interact. energy: -0.666 local terms energy: -192.151162 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -34.085 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -358.687562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.687562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.687562 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -98.774 Base-Backbone interact. energy: 0.038 local terms energy: -174.976300 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -20.532 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -282.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.720432 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -93.763 Base-Backbone interact. energy: -1.685 local terms energy: -142.286870 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -6.560 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -213.645110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.645110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.645110 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.658 local terms energy: -144.955095 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: 6.358 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -209.284815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.284815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.284815 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -55.069 Base-Backbone interact. energy: 0.772 local terms energy: -123.216883 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: 7.801 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -211.351794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351794 (E_RNA) where: Base-Base interactions energy: -77.659 where: short stacking energy: -58.951 Base-Backbone interact. energy: 1.364 local terms energy: -135.056741 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: 6.435 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -205.258444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.258444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.258444 (E_RNA) where: Base-Base interactions energy: -66.266 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.888 local terms energy: -138.104832 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -4.831 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -727.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.236125 (E_RNA) where: Base-Base interactions energy: -470.350 where: short stacking energy: -234.920 Base-Backbone interact. energy: -0.286 local terms energy: -256.600291 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -77.646 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -625.455295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.455295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.455295 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -203.448 Base-Backbone interact. energy: -0.999 local terms energy: -235.135069 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -61.259 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: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.560855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560855 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -169.993 Base-Backbone interact. energy: 2.130 local terms energy: -211.324929 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -34.466 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -545.010946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010946 (E_RNA) where: Base-Base interactions energy: -325.382 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.111 local terms energy: -219.518696 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -48.148 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -379.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.301933 (E_RNA) where: Base-Base interactions energy: -200.324 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.204 local terms energy: -178.773773 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -34.287 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -291.078560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078560 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -100.871 Base-Backbone interact. energy: -0.152 local terms energy: -163.369000 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -11.034 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -244.926514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.926514 (E_RNA) where: Base-Base interactions energy: -100.597 where: short stacking energy: -85.865 Base-Backbone interact. energy: -1.477 local terms energy: -142.852585 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -7.120 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -220.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.514716 (E_RNA) where: Base-Base interactions energy: -65.254 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.543 local terms energy: -154.717110 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -3.743 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -195.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.370345 (E_RNA) where: Base-Base interactions energy: -54.917 where: short stacking energy: -44.428 Base-Backbone interact. energy: 0.687 local terms energy: -141.140605 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: 0.522 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: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -198.784998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.784998 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.671 local terms energy: -129.349281 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: 4.904 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -714.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559357 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.908 local terms energy: -268.901942 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -71.268 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -628.793558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.793558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.793558 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.264 local terms energy: -234.421413 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -58.994 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -558.365254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365254 (E_RNA) where: Base-Base interactions energy: -342.013 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.919 local terms energy: -215.433622 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -55.237 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -538.354724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.354724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354724 (E_RNA) where: Base-Base interactions energy: -336.672 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.465 local terms energy: -201.218086 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -38.010 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -376.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.148615 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -101.578 Base-Backbone interact. energy: 4.610 local terms energy: -174.450441 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -29.948 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -283.005577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.005577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.005577 (E_RNA) where: Base-Base interactions energy: -117.989 where: short stacking energy: -85.781 Base-Backbone interact. energy: 1.569 local terms energy: -166.586355 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -12.141 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -246.639482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.639482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.639482 (E_RNA) where: Base-Base interactions energy: -82.223 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.753 local terms energy: -163.663833 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -207.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.002000 (E_RNA) where: Base-Base interactions energy: -70.713 where: short stacking energy: -60.190 Base-Backbone interact. energy: 3.303 local terms energy: -139.592735 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -3.869 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -193.045679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.045679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.045679 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.258 local terms energy: -128.371378 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: 2.521 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -179.578329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.578329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.578329 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -45.989 Base-Backbone interact. energy: -1.025 local terms energy: -116.859689 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: 7.366 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -701.519708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.519708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.519708 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.194 local terms energy: -256.507042 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -71.134 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -637.157924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.157924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.157924 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.909 local terms energy: -240.918682 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -62.615 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -558.500361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500361 (E_RNA) where: Base-Base interactions energy: -359.313 where: short stacking energy: -167.419 Base-Backbone interact. energy: 0.817 local terms energy: -200.003924 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.214 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -508.544613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.544613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.544613 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.903 local terms energy: -198.192322 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -34.050 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -365.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.752904 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.169 local terms energy: -179.941622 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -17.091 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -285.793569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.793569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793569 (E_RNA) where: Base-Base interactions energy: -122.945 where: short stacking energy: -85.637 Base-Backbone interact. energy: 1.287 local terms energy: -164.135696 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -6.001 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -225.709454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709454 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -75.522 Base-Backbone interact. energy: 1.257 local terms energy: -150.422937 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -3.962 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -220.103808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.103808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.103808 (E_RNA) where: Base-Base interactions energy: -73.171 where: short stacking energy: -62.193 Base-Backbone interact. energy: 3.231 local terms energy: -150.163602 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -7.401 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -195.187696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.187696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.187696 (E_RNA) where: Base-Base interactions energy: -65.754 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.549 local terms energy: -128.885242 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: 0.063 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -198.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.919521 (E_RNA) where: Base-Base interactions energy: -61.626 where: short stacking energy: -56.464 Base-Backbone interact. energy: 2.780 local terms energy: -140.073135 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -13.562 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -695.865541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.865541 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -213.817 Base-Backbone interact. energy: -0.570 local terms energy: -244.893991 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -66.702 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -619.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991639 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -199.328 Base-Backbone interact. energy: 2.598 local terms energy: -229.205568 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -58.511 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -537.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140802 (E_RNA) where: Base-Base interactions energy: -328.539 where: short stacking energy: -156.714 Base-Backbone interact. energy: -3.273 local terms energy: -205.328979 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -41.308 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -538.410548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410548 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.339 local terms energy: -201.657143 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -45.790 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -387.476977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.476977 (E_RNA) where: Base-Base interactions energy: -216.186 where: short stacking energy: -121.787 Base-Backbone interact. energy: -1.121 local terms energy: -170.169273 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -20.829 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -269.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.437226 (E_RNA) where: Base-Base interactions energy: -125.012 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.880 local terms energy: -143.544786 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -11.318 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -223.525681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.525681 (E_RNA) where: Base-Base interactions energy: -60.016 where: short stacking energy: -51.271 Base-Backbone interact. energy: -1.220 local terms energy: -162.289981 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -11.703 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -218.591171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.591171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.591171 (E_RNA) where: Base-Base interactions energy: -66.783 where: short stacking energy: -57.099 Base-Backbone interact. energy: -0.957 local terms energy: -150.851310 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: 2.302 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -219.556412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.556412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556412 (E_RNA) where: Base-Base interactions energy: -79.742 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.556 local terms energy: -139.258324 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -5.593 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -193.909193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.909193 (E_RNA) where: Base-Base interactions energy: -72.252 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.518 local terms energy: -121.139085 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: 8.571 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -693.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.083070 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -209.385 Base-Backbone interact. energy: 0.397 local terms energy: -250.198568 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -70.434 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -640.397390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.397390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.397390 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -212.840 Base-Backbone interact. energy: 1.049 local terms energy: -234.856200 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -64.619 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -561.537057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537057 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.804 local terms energy: -209.455178 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.986 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -495.901988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.901988 (E_RNA) where: Base-Base interactions energy: -287.185 where: short stacking energy: -151.358 Base-Backbone interact. energy: 0.872 local terms energy: -209.589466 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -36.840 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -370.389046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389046 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.636 local terms energy: -179.751108 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -26.241 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -308.393501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.393501 (E_RNA) where: Base-Base interactions energy: -141.364 where: short stacking energy: -90.707 Base-Backbone interact. energy: -1.776 local terms energy: -165.253896 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -14.689 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -229.747178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747178 (E_RNA) where: Base-Base interactions energy: -86.777 where: short stacking energy: -60.531 Base-Backbone interact. energy: 1.473 local terms energy: -144.443160 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -6.361 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -222.422969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.422969 (E_RNA) where: Base-Base interactions energy: -82.123 where: short stacking energy: -57.068 Base-Backbone interact. energy: -1.123 local terms energy: -139.176614 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: 1.288 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -198.935807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.935807 (E_RNA) where: Base-Base interactions energy: -63.221 where: short stacking energy: -62.454 Base-Backbone interact. energy: -0.349 local terms energy: -135.366662 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -1.271 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -194.016273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.016273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016273 (E_RNA) where: Base-Base interactions energy: -74.102 where: short stacking energy: -48.585 Base-Backbone interact. energy: -1.598 local terms energy: -118.316135 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: 3.685 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -696.174038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.174038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.174038 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -218.452 Base-Backbone interact. energy: 0.750 local terms energy: -250.847697 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -68.647 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -627.490973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.490973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.490973 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.743 local terms energy: -238.782802 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -62.399 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -579.222864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222864 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.346 local terms energy: -204.510232 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -44.807 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: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -534.282345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282345 (E_RNA) where: Base-Base interactions energy: -319.442 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.715 local terms energy: -214.125332 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -45.680 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -399.050395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050395 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.284 local terms energy: -182.995032 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -26.783 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -254.383739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.383739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.383739 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.736 local terms energy: -160.392283 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -10.210 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -208.710280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.710280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710280 (E_RNA) where: Base-Base interactions energy: -67.024 where: short stacking energy: -57.014 Base-Backbone interact. energy: -0.126 local terms energy: -141.559681 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: 3.406 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -213.027859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.027859 (E_RNA) where: Base-Base interactions energy: -84.240 where: short stacking energy: -62.485 Base-Backbone interact. energy: 0.793 local terms energy: -129.581641 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: 1.444 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -201.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.579097 (E_RNA) where: Base-Base interactions energy: -76.044 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.414 local terms energy: -125.120272 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: 6.846 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -191.399505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.399505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.399505 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -54.359 Base-Backbone interact. energy: 1.273 local terms energy: -119.287123 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 10.689 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -679.545322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.545322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.545322 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -209.183 Base-Backbone interact. energy: -0.489 local terms energy: -246.086729 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -70.854 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -623.690017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.690017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.690017 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.427 local terms energy: -228.399864 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -62.563 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: 87 Temperature: 1.000000 Total energy: -608.969056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969056 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -172.031 Base-Backbone interact. energy: -1.405 local terms energy: -214.043994 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -45.222 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -521.680846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.680846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680846 (E_RNA) where: Base-Base interactions energy: -304.735 where: short stacking energy: -150.587 Base-Backbone interact. energy: 2.020 local terms energy: -218.966735 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -46.181 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -405.319743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.319743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.319743 (E_RNA) where: Base-Base interactions energy: -226.260 where: short stacking energy: -123.746 Base-Backbone interact. energy: 0.015 local terms energy: -179.074360 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -25.623 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -270.874643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874643 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -86.950 Base-Backbone interact. energy: -0.143 local terms energy: -147.271912 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -10.187 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: 87 Temperature: 1.200000 Total energy: -222.653135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.653135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.653135 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -60.577 Base-Backbone interact. energy: 0.939 local terms energy: -150.186050 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -29.575 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -219.850760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.850760 (E_RNA) where: Base-Base interactions energy: -75.074 where: short stacking energy: -54.755 Base-Backbone interact. energy: 1.478 local terms energy: -146.254462 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: 7.064 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -206.948443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.948443 (E_RNA) where: Base-Base interactions energy: -70.089 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.724 local terms energy: -136.135571 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -5.007 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -185.052050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.052050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.052050 (E_RNA) where: Base-Base interactions energy: -74.413 where: short stacking energy: -58.971 Base-Backbone interact. energy: 2.965 local terms energy: -113.603453 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: 11.335 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -649.691745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.691745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.691745 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -205.449 Base-Backbone interact. energy: -0.846 local terms energy: -237.553650 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -62.604 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: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -682.219657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.219657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.219657 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -215.187 Base-Backbone interact. energy: -0.043 local terms energy: -236.369394 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -66.592 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: 88 Temperature: 1.000000 Total energy: -581.916791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916791 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -161.006 Base-Backbone interact. energy: 0.199 local terms energy: -214.134347 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -44.117 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -479.169706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169706 (E_RNA) where: Base-Base interactions energy: -273.740 where: short stacking energy: -124.761 Base-Backbone interact. energy: -1.228 local terms energy: -204.202355 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -30.097 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -413.320410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.320410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320410 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.243 local terms energy: -182.219781 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -275.103506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.103506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.103506 (E_RNA) where: Base-Base interactions energy: -123.243 where: short stacking energy: -99.861 Base-Backbone interact. energy: -1.099 local terms energy: -150.761683 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -14.245 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -232.331577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.331577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331577 (E_RNA) where: Base-Base interactions energy: -95.276 where: short stacking energy: -45.601 Base-Backbone interact. energy: -0.315 local terms energy: -136.740862 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: 13.087 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -236.677441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.677441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.677441 (E_RNA) where: Base-Base interactions energy: -98.726 where: short stacking energy: -70.506 Base-Backbone interact. energy: 1.045 local terms energy: -138.996405 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -9.081 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -202.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.227969 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -55.242 Base-Backbone interact. energy: 0.228 local terms energy: -130.165301 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: 8.047 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -179.342602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.342602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.342602 (E_RNA) where: Base-Base interactions energy: -77.203 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.370 local terms energy: -101.769788 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -2.814 tors. eta vs tors. theta energy: 7.604 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -646.213434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.213434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.213434 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -193.923 Base-Backbone interact. energy: -1.115 local terms energy: -234.331189 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -62.096 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -676.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.391874 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.124 local terms energy: -244.268722 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -70.281 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -570.440680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440680 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -156.666 Base-Backbone interact. energy: 0.385 local terms energy: -205.245875 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -41.539 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -531.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055209 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -169.628 Base-Backbone interact. energy: 0.107 local terms energy: -227.503953 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -47.833 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -413.641533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.641533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.641533 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.605 local terms energy: -183.844443 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -37.533 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -248.731855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.731855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.731855 (E_RNA) where: Base-Base interactions energy: -98.247 where: short stacking energy: -64.491 Base-Backbone interact. energy: 1.575 local terms energy: -152.059948 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -4.985 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -222.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.669344 (E_RNA) where: Base-Base interactions energy: -70.567 where: short stacking energy: -67.603 Base-Backbone interact. energy: -1.402 local terms energy: -150.699846 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -14.531 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -203.311604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.311604 (E_RNA) where: Base-Base interactions energy: -76.313 where: short stacking energy: -50.940 Base-Backbone interact. energy: -1.362 local terms energy: -125.636330 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: 0.827 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -192.126160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.126160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.126160 (E_RNA) where: Base-Base interactions energy: -76.346 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.974 local terms energy: -114.806062 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: 17.896 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -185.312165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.312165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.312165 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.994 local terms energy: -107.553023 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -0.975 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -693.663335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663335 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -222.312 Base-Backbone interact. energy: -0.233 local terms energy: -230.728047 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -75.463 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -641.525727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.525727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.525727 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -203.830 Base-Backbone interact. energy: -0.739 local terms energy: -231.469520 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -65.579 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -582.130272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130272 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.351 local terms energy: -214.272985 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -55.091 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -530.702915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702915 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.625 local terms energy: -202.028148 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -44.495 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -351.750730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750730 (E_RNA) where: Base-Base interactions energy: -158.433 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.346 local terms energy: -192.971304 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -22.062 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -256.531932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.531932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.531932 (E_RNA) where: Base-Base interactions energy: -112.519 where: short stacking energy: -81.401 Base-Backbone interact. energy: -1.599 local terms energy: -142.414103 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -5.485 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -237.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300834 (E_RNA) where: Base-Base interactions energy: -86.837 where: short stacking energy: -55.073 Base-Backbone interact. energy: 0.932 local terms energy: -151.396742 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -0.426 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -219.161847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.161847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.161847 (E_RNA) where: Base-Base interactions energy: -85.716 where: short stacking energy: -80.296 Base-Backbone interact. energy: 3.999 local terms energy: -137.445455 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -9.429 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -190.658746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.658746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.658746 (E_RNA) where: Base-Base interactions energy: -60.706 where: short stacking energy: -51.091 Base-Backbone interact. energy: 0.084 local terms energy: -130.036951 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: 0.829 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -194.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.306537 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -53.596 Base-Backbone interact. energy: 0.047 local terms energy: -127.844830 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: 2.491 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -693.628829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.628829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.628829 (E_RNA) where: Base-Base interactions energy: -458.243 where: short stacking energy: -214.866 Base-Backbone interact. energy: -0.252 local terms energy: -235.133790 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -64.243 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -628.920978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.920978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920978 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.797 local terms energy: -241.392793 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -60.318 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -550.975731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975731 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.840 local terms energy: -183.703738 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -37.631 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -398.872596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872596 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -122.328 Base-Backbone interact. energy: -1.039 local terms energy: -199.439825 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -32.954 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -523.158085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158085 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -157.600 Base-Backbone interact. energy: 1.855 local terms energy: -200.617414 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -45.434 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -258.299698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.299698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.299698 (E_RNA) where: Base-Base interactions energy: -96.541 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.906 local terms energy: -160.852601 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -10.294 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -232.938644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938644 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.651 local terms energy: -145.448379 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -15.590 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -221.828933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828933 (E_RNA) where: Base-Base interactions energy: -93.497 where: short stacking energy: -68.188 Base-Backbone interact. energy: 0.401 local terms energy: -128.733166 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: 3.391 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -207.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.795668 (E_RNA) where: Base-Base interactions energy: -67.756 where: short stacking energy: -60.015 Base-Backbone interact. energy: 0.179 local terms energy: -140.218997 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -2.592 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -184.725523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725523 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.551 local terms energy: -129.447722 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: 0.268 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -652.441911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.441911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.441911 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -186.414 Base-Backbone interact. energy: -0.452 local terms energy: -234.531309 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -60.615 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -665.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.192736 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.199 local terms energy: -240.026055 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -71.877 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -577.839068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839068 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -171.321 Base-Backbone interact. energy: -1.308 local terms energy: -203.170349 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -44.580 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -396.750165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.750165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.750165 (E_RNA) where: Base-Base interactions energy: -217.073 where: short stacking energy: -114.083 Base-Backbone interact. energy: 0.468 local terms energy: -180.144572 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -23.727 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -518.359154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.359154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359154 (E_RNA) where: Base-Base interactions energy: -322.136 where: short stacking energy: -160.946 Base-Backbone interact. energy: -1.237 local terms energy: -194.986266 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -41.236 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -253.260992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.260992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.260992 (E_RNA) where: Base-Base interactions energy: -89.247 where: short stacking energy: -71.512 Base-Backbone interact. energy: -1.609 local terms energy: -162.405289 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -23.561 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -238.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.207449 (E_RNA) where: Base-Base interactions energy: -96.048 where: short stacking energy: -65.165 Base-Backbone interact. energy: -0.452 local terms energy: -141.707416 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -8.435 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -196.551104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.551104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551104 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -58.565 Base-Backbone interact. energy: -2.330 local terms energy: -131.985855 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: 7.615 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -207.371211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.371211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.371211 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -59.097 Base-Backbone interact. energy: 1.489 local terms energy: -141.802818 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -1.672 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -182.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.097386 (E_RNA) where: Base-Base interactions energy: -77.057 where: short stacking energy: -56.206 Base-Backbone interact. energy: 2.083 local terms energy: -107.123322 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -2.383 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -662.036303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.036303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036303 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -195.286 Base-Backbone interact. energy: -0.494 local terms energy: -238.285892 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -62.889 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -660.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.430934 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -207.601 Base-Backbone interact. energy: -0.241 local terms energy: -234.585914 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -73.178 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.904622 (E_RNA) where: Base-Base interactions energy: -359.179 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.421 local terms energy: -216.304858 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -45.453 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -567.564211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.564211 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.418 local terms energy: -223.821585 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -53.097 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -370.042291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.042291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.042291 (E_RNA) where: Base-Base interactions energy: -192.724 where: short stacking energy: -126.785 Base-Backbone interact. energy: -1.043 local terms energy: -176.274773 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -23.749 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -260.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.560688 (E_RNA) where: Base-Base interactions energy: -110.416 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.162 local terms energy: -149.982889 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -7.466 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -235.912115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.912115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.912115 (E_RNA) where: Base-Base interactions energy: -91.405 where: short stacking energy: -82.000 Base-Backbone interact. energy: 2.194 local terms energy: -146.700729 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -8.535 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -208.288375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.288375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288375 (E_RNA) where: Base-Base interactions energy: -61.127 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.969 local terms energy: -146.191836 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -8.124 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -197.958242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.958242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.958242 (E_RNA) where: Base-Base interactions energy: -52.788 where: short stacking energy: -37.615 Base-Backbone interact. energy: 0.451 local terms energy: -145.621824 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: 3.381 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -197.492894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.492894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.492894 (E_RNA) where: Base-Base interactions energy: -68.368 where: short stacking energy: -57.625 Base-Backbone interact. energy: 1.290 local terms energy: -130.415191 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: 0.598 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -687.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.617114 (E_RNA) where: Base-Base interactions energy: -450.673 where: short stacking energy: -223.070 Base-Backbone interact. energy: -0.937 local terms energy: -236.006490 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -72.244 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -652.047723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.047723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.047723 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -199.351 Base-Backbone interact. energy: -0.066 local terms energy: -236.033407 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -66.517 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -559.035872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035872 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -170.602 Base-Backbone interact. energy: -1.959 local terms energy: -213.021299 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -566.075235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075235 (E_RNA) where: Base-Base interactions energy: -354.755 where: short stacking energy: -165.550 Base-Backbone interact. energy: 0.597 local terms energy: -211.917235 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -46.351 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -362.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.272092 (E_RNA) where: Base-Base interactions energy: -179.407 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.191 local terms energy: -182.673610 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -24.084 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -256.050155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.050155 (E_RNA) where: Base-Base interactions energy: -113.895 where: short stacking energy: -78.666 Base-Backbone interact. energy: 0.552 local terms energy: -142.707382 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -10.520 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -231.047032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047032 (E_RNA) where: Base-Base interactions energy: -80.623 where: short stacking energy: -47.999 Base-Backbone interact. energy: 0.239 local terms energy: -150.662721 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -2.651 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -224.574243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.574243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.574243 (E_RNA) where: Base-Base interactions energy: -72.379 where: short stacking energy: -63.232 Base-Backbone interact. energy: -1.222 local terms energy: -150.973000 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -10.367 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -193.249511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.249511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.249511 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.516 local terms energy: -124.076660 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: 2.863 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -190.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.525812 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -43.077 Base-Backbone interact. energy: 2.382 local terms energy: -133.148770 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: 4.803 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -686.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.573593 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -213.728 Base-Backbone interact. energy: -0.079 local terms energy: -248.604416 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -72.433 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -658.876088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.876088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.876088 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -205.874 Base-Backbone interact. energy: 0.324 local terms energy: -240.715526 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -63.985 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -560.175117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175117 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.577 local terms energy: -202.824727 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -47.489 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -521.902159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902159 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -148.777 Base-Backbone interact. energy: 2.174 local terms energy: -186.099594 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -39.368 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -396.463783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463783 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.573 local terms energy: -184.370793 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -32.047 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: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -301.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838790 (E_RNA) where: Base-Base interactions energy: -122.706 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.645 local terms energy: -178.487460 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -28.546 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -232.521905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.521905 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -64.933 Base-Backbone interact. energy: -0.575 local terms energy: -154.075408 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -5.738 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -203.219617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.219617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.219617 (E_RNA) where: Base-Base interactions energy: -63.010 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.795 local terms energy: -139.414381 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: 1.858 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -200.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.822120 (E_RNA) where: Base-Base interactions energy: -60.172 where: short stacking energy: -43.030 Base-Backbone interact. energy: -1.897 local terms energy: -138.753500 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: 3.321 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -191.867987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.867987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.867987 (E_RNA) where: Base-Base interactions energy: -55.672 where: short stacking energy: -54.335 Base-Backbone interact. energy: -2.390 local terms energy: -133.806412 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -0.890 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -667.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.161498 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -196.308 Base-Backbone interact. energy: -0.291 local terms energy: -246.570320 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -62.572 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -652.951158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.951158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.951158 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -207.353 Base-Backbone interact. energy: 0.464 local terms energy: -234.725281 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -62.325 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -584.416889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416889 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -188.004 Base-Backbone interact. energy: 0.967 local terms energy: -217.651639 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -50.976 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -518.273959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.273959 (E_RNA) where: Base-Base interactions energy: -331.804 where: short stacking energy: -152.090 Base-Backbone interact. energy: -1.059 local terms energy: -185.411162 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -32.155 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -352.806160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.806160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.806160 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -116.265 Base-Backbone interact. energy: 0.678 local terms energy: -164.332778 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -27.594 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -304.753294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.753294 (E_RNA) where: Base-Base interactions energy: -154.628 where: short stacking energy: -99.876 Base-Backbone interact. energy: -1.382 local terms energy: -148.742899 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -8.288 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -264.573040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573040 (E_RNA) where: Base-Base interactions energy: -102.255 where: short stacking energy: -82.152 Base-Backbone interact. energy: 0.153 local terms energy: -162.470796 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -24.344 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -209.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513430 (E_RNA) where: Base-Base interactions energy: -77.923 where: short stacking energy: -65.756 Base-Backbone interact. energy: 1.094 local terms energy: -132.684406 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: 0.472 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -205.913776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.913776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.913776 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -44.458 Base-Backbone interact. energy: -2.195 local terms energy: -143.183205 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: 4.670 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -197.976850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.976850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.976850 (E_RNA) where: Base-Base interactions energy: -62.321 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.454 local terms energy: -135.201413 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.455 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -673.618400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.618400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618400 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -205.032 Base-Backbone interact. energy: -0.179 local terms energy: -232.868558 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -68.006 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -627.900996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.900996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.900996 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -192.128 Base-Backbone interact. energy: -0.647 local terms energy: -235.883937 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -59.812 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -572.520800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520800 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -192.474 Base-Backbone interact. energy: -1.137 local terms energy: -212.570896 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -55.300 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -543.532004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532004 (E_RNA) where: Base-Base interactions energy: -353.007 where: short stacking energy: -160.247 Base-Backbone interact. energy: 0.184 local terms energy: -190.709462 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -38.726 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -345.228142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.228142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.228142 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.395 local terms energy: -156.530803 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -19.096 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -322.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.648635 (E_RNA) where: Base-Base interactions energy: -156.912 where: short stacking energy: -80.758 Base-Backbone interact. energy: -1.047 local terms energy: -164.690231 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -16.302 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -247.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.700215 (E_RNA) where: Base-Base interactions energy: -96.973 where: short stacking energy: -75.386 Base-Backbone interact. energy: -0.061 local terms energy: -150.666432 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: 1.452 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -261.119259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.119259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.119259 (E_RNA) where: Base-Base interactions energy: -116.024 where: short stacking energy: -76.686 Base-Backbone interact. energy: 1.189 local terms energy: -146.285180 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -5.038 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -189.483309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.483309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.483309 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -60.577 Base-Backbone interact. energy: 0.140 local terms energy: -126.238145 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: 1.701 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -231.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.033288 (E_RNA) where: Base-Base interactions energy: -86.784 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.217 local terms energy: -144.032477 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -9.504 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -692.690162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.690162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.690162 (E_RNA) where: Base-Base interactions energy: -456.250 where: short stacking energy: -218.984 Base-Backbone interact. energy: -0.261 local terms energy: -236.179711 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -69.964 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -608.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481802 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -180.774 Base-Backbone interact. energy: -0.428 local terms energy: -223.664663 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -54.685 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -558.195050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195050 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -176.213 Base-Backbone interact. energy: 1.127 local terms energy: -202.006338 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -51.688 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -519.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515236 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -148.184 Base-Backbone interact. energy: -2.720 local terms energy: -199.201873 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -38.921 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -382.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.397083 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -93.035 Base-Backbone interact. energy: 1.170 local terms energy: -190.104376 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -23.379 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -349.076900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.076900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.076900 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.673 local terms energy: -174.985231 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -19.184 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -339.110873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.110873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.110873 (E_RNA) where: Base-Base interactions energy: -168.108 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.333 local terms energy: -170.669428 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -22.528 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -220.548262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.548262 (E_RNA) where: Base-Base interactions energy: -94.865 where: short stacking energy: -57.551 Base-Backbone interact. energy: -1.270 local terms energy: -124.413179 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: 2.635 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -200.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.748809 (E_RNA) where: Base-Base interactions energy: -64.644 where: short stacking energy: -51.745 Base-Backbone interact. energy: 0.731 local terms energy: -136.835166 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -0.531 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -180.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.031415 (E_RNA) where: Base-Base interactions energy: -58.689 where: short stacking energy: -52.251 Base-Backbone interact. energy: 1.460 local terms energy: -122.802238 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -15.641 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -675.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.178938 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -197.409 Base-Backbone interact. energy: 0.432 local terms energy: -241.300605 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -64.242 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -629.406464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.406464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.406464 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -181.432 Base-Backbone interact. energy: -0.256 local terms energy: -230.074837 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -57.968 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -570.237603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237603 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -167.743 Base-Backbone interact. energy: -1.099 local terms energy: -212.445926 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -53.704 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -540.253532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253532 (E_RNA) where: Base-Base interactions energy: -351.573 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.619 local terms energy: -188.061450 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -38.768 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -390.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.053348 (E_RNA) where: Base-Base interactions energy: -217.759 where: short stacking energy: -122.265 Base-Backbone interact. energy: 0.847 local terms energy: -173.140568 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -25.184 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -343.526543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526543 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -107.917 Base-Backbone interact. energy: 0.210 local terms energy: -161.404903 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -24.854 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -354.554011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554011 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -107.886 Base-Backbone interact. energy: 0.015 local terms energy: -168.489332 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -23.074 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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -228.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.251704 (E_RNA) where: Base-Base interactions energy: -101.748 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.479 local terms energy: -126.025370 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -0.931 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -197.819291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.819291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.819291 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -41.045 Base-Backbone interact. energy: 2.016 local terms energy: -146.613816 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: 2.368 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -183.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.759495 (E_RNA) where: Base-Base interactions energy: -60.061 where: short stacking energy: -50.710 Base-Backbone interact. energy: -0.603 local terms energy: -123.095821 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: 0.129 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -673.858641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.858641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.858641 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -215.220 Base-Backbone interact. energy: 0.257 local terms energy: -239.510623 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -66.323 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -642.366544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.366544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.366544 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.143 local terms energy: -236.576716 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -62.587 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -577.998849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998849 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -172.616 Base-Backbone interact. energy: -1.745 local terms energy: -212.884509 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -50.111 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -565.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335809 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -157.436 Base-Backbone interact. energy: -1.140 local terms energy: -217.489133 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -47.190 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -374.816471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.816471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.816471 (E_RNA) where: Base-Base interactions energy: -211.385 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.774 local terms energy: -162.657148 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -25.364 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -383.061916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.061916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061916 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.833 local terms energy: -176.781630 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.538 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -362.185217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.185217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.185217 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.606 local terms energy: -170.466124 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -26.227 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -241.228012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.228012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.228012 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.555 local terms energy: -138.080600 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -10.495 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -193.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.549280 (E_RNA) where: Base-Base interactions energy: -63.370 where: short stacking energy: -50.687 Base-Backbone interact. energy: 0.338 local terms energy: -130.517274 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: 4.307 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -182.919931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.919931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.919931 (E_RNA) where: Base-Base interactions energy: -61.482 where: short stacking energy: -52.293 Base-Backbone interact. energy: -2.035 local terms energy: -119.403055 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -706.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.303945 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -221.238 Base-Backbone interact. energy: -0.012 local terms energy: -257.012780 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -66.627 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -633.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.394682 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.957 local terms energy: -237.514118 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -58.851 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -590.772858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772858 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -183.948 Base-Backbone interact. energy: 0.164 local terms energy: -226.710465 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -54.119 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -570.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520989 (E_RNA) where: Base-Base interactions energy: -351.224 where: short stacking energy: -172.212 Base-Backbone interact. energy: 0.479 local terms energy: -219.775948 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -48.652 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -383.381436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.381436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.381436 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.990 local terms energy: -158.728514 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -23.798 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -390.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.656121 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -111.720 Base-Backbone interact. energy: 0.227 local terms energy: -176.459191 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -21.823 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -339.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512426 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -96.575 Base-Backbone interact. energy: -1.120 local terms energy: -162.112356 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -24.492 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -217.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.325160 (E_RNA) where: Base-Base interactions energy: -75.920 where: short stacking energy: -61.099 Base-Backbone interact. energy: 0.575 local terms energy: -141.980202 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -3.099 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -194.762369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.762369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.762369 (E_RNA) where: Base-Base interactions energy: -52.023 where: short stacking energy: -52.011 Base-Backbone interact. energy: -0.423 local terms energy: -142.316934 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -4.272 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -198.739264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.739264 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -55.102 Base-Backbone interact. energy: -1.539 local terms energy: -123.517713 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: 3.751 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -691.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.425960 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -216.633 Base-Backbone interact. energy: -0.113 local terms energy: -247.805417 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -67.421 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -632.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559339 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.994 local terms energy: -214.280804 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -52.937 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.672274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672274 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -169.919 Base-Backbone interact. energy: 0.060 local terms energy: -211.324844 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -41.955 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -555.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742215 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -152.997 Base-Backbone interact. energy: -1.111 local terms energy: -191.805521 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -41.422 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: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -443.999237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.999237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999237 (E_RNA) where: Base-Base interactions energy: -270.515 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.034 local terms energy: -173.518004 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -28.906 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -342.726491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.726491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.726491 (E_RNA) where: Base-Base interactions energy: -168.203 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.591 local terms energy: -173.932712 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -17.637 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -347.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598659 (E_RNA) where: Base-Base interactions energy: -186.408 where: short stacking energy: -107.620 Base-Backbone interact. energy: 0.987 local terms energy: -162.178426 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -17.827 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -220.337545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.337545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.337545 (E_RNA) where: Base-Base interactions energy: -90.805 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.553 local terms energy: -128.979200 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -2.716 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -202.262392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.262392 (E_RNA) where: Base-Base interactions energy: -70.366 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.989 local terms energy: -130.907075 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -4.222 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -192.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.639654 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.861 local terms energy: -124.181150 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: 1.186 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -698.967952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.967952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.967952 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -219.237 Base-Backbone interact. energy: -0.234 local terms energy: -252.803292 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -71.602 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -636.806533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.806533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.806533 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -190.094 Base-Backbone interact. energy: 0.740 local terms energy: -246.225068 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -64.088 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: 103 Temperature: 1.000000 Total energy: -591.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747839 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.140 local terms energy: -216.344479 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -41.027 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -568.122652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122652 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.838 local terms energy: -209.645602 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.984 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -461.344569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.344569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.344569 (E_RNA) where: Base-Base interactions energy: -257.807 where: short stacking energy: -125.148 Base-Backbone interact. energy: -1.024 local terms energy: -202.513589 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -36.822 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -383.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.263574 (E_RNA) where: Base-Base interactions energy: -219.748 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.439 local terms energy: -163.077040 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -30.133 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -322.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.470322 (E_RNA) where: Base-Base interactions energy: -169.201 where: short stacking energy: -79.699 Base-Backbone interact. energy: 0.113 local terms energy: -153.382142 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -4.711 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -216.179608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.179608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.179608 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.970 local terms energy: -151.637272 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -11.165 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -189.213760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.213760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.213760 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -49.686 Base-Backbone interact. energy: -0.792 local terms energy: -123.134652 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.939 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -193.201564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.201564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201564 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -48.281 Base-Backbone interact. energy: 1.982 local terms energy: -135.231399 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: 6.011 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -656.312355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.312355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.312355 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -206.842 Base-Backbone interact. energy: -0.491 local terms energy: -238.051716 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -64.353 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -665.278823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.278823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.278823 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.101 local terms energy: -238.125067 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -65.060 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -564.939220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.939220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939220 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -163.284 Base-Backbone interact. energy: -1.467 local terms energy: -201.451129 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.567 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -556.594051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.594051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594051 (E_RNA) where: Base-Base interactions energy: -351.651 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.314 local terms energy: -204.628780 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -42.304 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -516.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286297 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.190 local terms energy: -217.392734 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -45.898 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -368.042117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.042117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.042117 (E_RNA) where: Base-Base interactions energy: -190.959 where: short stacking energy: -111.030 Base-Backbone interact. energy: -1.344 local terms energy: -175.739189 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -30.731 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -362.230117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.230117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.230117 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -110.847 Base-Backbone interact. energy: 0.266 local terms energy: -150.674261 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -22.078 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -234.155989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155989 (E_RNA) where: Base-Base interactions energy: -72.026 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.881 local terms energy: -161.248923 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -4.084 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -212.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.495215 (E_RNA) where: Base-Base interactions energy: -69.002 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.439 local terms energy: -143.054349 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -4.349 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -171.114527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.114527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.114527 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -32.315 Base-Backbone interact. energy: -2.229 local terms energy: -130.478056 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: 11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -654.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.621023 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.961 local terms energy: -238.252711 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -61.091 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -654.250110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.250110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.250110 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -206.914 Base-Backbone interact. energy: -0.055 local terms energy: -223.104209 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -58.319 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -568.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013701 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.783 local terms energy: -219.032421 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -50.695 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: 105 Temperature: 1.050000 Total energy: -552.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948001 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.632 local terms energy: -199.254702 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -43.153 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -520.522886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.522886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.522886 (E_RNA) where: Base-Base interactions energy: -325.725 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.344 local terms energy: -194.454171 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -47.895 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: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -358.979952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.979952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.979952 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -119.256 Base-Backbone interact. energy: 1.114 local terms energy: -182.665410 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.324 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -348.845531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.845531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.845531 (E_RNA) where: Base-Base interactions energy: -188.599 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.849 local terms energy: -159.397277 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.916 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -237.976183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.976183 (E_RNA) where: Base-Base interactions energy: -92.858 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.143 local terms energy: -144.975000 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -1.597 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -219.006623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.006623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.006623 (E_RNA) where: Base-Base interactions energy: -83.743 where: short stacking energy: -55.944 Base-Backbone interact. energy: -1.112 local terms energy: -134.151693 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -5.207 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -196.387108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.387108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.387108 (E_RNA) where: Base-Base interactions energy: -79.730 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.581 local terms energy: -116.075496 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: 5.301 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: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -699.011224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.011224 (E_RNA) where: Base-Base interactions energy: -464.310 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.301 local terms energy: -234.399985 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -65.591 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -638.727154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.727154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.727154 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -190.561 Base-Backbone interact. energy: 0.514 local terms energy: -235.006512 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -64.090 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -544.186768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186768 (E_RNA) where: Base-Base interactions energy: -328.862 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.130 local terms energy: -215.194953 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.592249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592249 (E_RNA) where: Base-Base interactions energy: -343.353 where: short stacking energy: -147.942 Base-Backbone interact. energy: 0.082 local terms energy: -195.321061 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -37.432 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -453.724183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.724183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.724183 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -133.300 Base-Backbone interact. energy: -1.648 local terms energy: -178.074709 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -27.998 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -365.391614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.391614 (E_RNA) where: Base-Base interactions energy: -201.419 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.226 local terms energy: -163.746846 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -22.385 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -315.561534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.561534 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.418 local terms energy: -160.271426 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -13.700 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -220.585353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.585353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.585353 (E_RNA) where: Base-Base interactions energy: -63.617 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.586 local terms energy: -156.382434 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -0.671 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -208.526635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.526635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.526635 (E_RNA) where: Base-Base interactions energy: -66.214 where: short stacking energy: -54.135 Base-Backbone interact. energy: 0.237 local terms energy: -142.549806 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -6.082 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -185.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734925 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.193 local terms energy: -133.116398 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: 6.928 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -713.524037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.524037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.524037 (E_RNA) where: Base-Base interactions energy: -470.851 where: short stacking energy: -216.338 Base-Backbone interact. energy: -0.853 local terms energy: -241.820694 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -72.718 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -641.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.633150 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -190.877 Base-Backbone interact. energy: -0.598 local terms energy: -226.244673 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -57.889 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -560.466490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466490 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.598 local terms energy: -199.762045 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -43.684 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -546.381235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.381235 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.409 local terms energy: -195.838946 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -40.073 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -468.466917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466917 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -126.021 Base-Backbone interact. energy: 0.927 local terms energy: -177.368013 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -21.995 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -336.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.429455 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -91.351 Base-Backbone interact. energy: 0.422 local terms energy: -171.891892 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -14.456 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -301.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.899338 (E_RNA) where: Base-Base interactions energy: -151.481 where: short stacking energy: -101.930 Base-Backbone interact. energy: 0.912 local terms energy: -151.330213 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -19.295 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -218.175279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.175279 (E_RNA) where: Base-Base interactions energy: -61.372 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.102 local terms energy: -156.701556 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -1.520 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -200.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.954112 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -54.421 Base-Backbone interact. energy: 4.754 local terms energy: -135.749844 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: 5.115 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -196.866654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866654 (E_RNA) where: Base-Base interactions energy: -66.950 where: short stacking energy: -52.864 Base-Backbone interact. energy: 0.919 local terms energy: -130.835109 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -0.224 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -717.197689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.197689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.197689 (E_RNA) where: Base-Base interactions energy: -473.237 where: short stacking energy: -222.867 Base-Backbone interact. energy: -0.006 local terms energy: -243.954496 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -69.403 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -651.991151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.991151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991151 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -211.349 Base-Backbone interact. energy: -1.131 local terms energy: -234.918927 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -61.134 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -565.582171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582171 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -165.139 Base-Backbone interact. energy: -1.286 local terms energy: -197.149709 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -41.335 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -544.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067949 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -163.205 Base-Backbone interact. energy: -1.708 local terms energy: -191.787460 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -41.107 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -480.324835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.324835 (E_RNA) where: Base-Base interactions energy: -285.156 where: short stacking energy: -140.831 Base-Backbone interact. energy: -1.387 local terms energy: -193.782567 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -32.772 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -355.633130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.633130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633130 (E_RNA) where: Base-Base interactions energy: -176.231 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.757 local terms energy: -178.646055 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -21.953 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -219.894911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.894911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.894911 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.669 local terms energy: -136.760622 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: 1.891 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -258.203395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203395 (E_RNA) where: Base-Base interactions energy: -133.286 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.038 local terms energy: -124.879744 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -3.674 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -204.692984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.692984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.692984 (E_RNA) where: Base-Base interactions energy: -93.951 where: short stacking energy: -71.511 Base-Backbone interact. energy: 0.622 local terms energy: -111.363232 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: 11.696 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: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -185.408980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.408980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.408980 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -44.687 Base-Backbone interact. energy: -2.194 local terms energy: -129.914190 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: 9.455 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -705.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.586911 (E_RNA) where: Base-Base interactions energy: -463.444 where: short stacking energy: -212.259 Base-Backbone interact. energy: -0.944 local terms energy: -241.198433 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -68.751 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -634.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.675191 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -207.831 Base-Backbone interact. energy: -1.548 local terms energy: -217.475175 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -62.895 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -587.860308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860308 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -195.857 Base-Backbone interact. energy: 0.315 local terms energy: -215.587051 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -55.895 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -549.251950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251950 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -156.386 Base-Backbone interact. energy: -2.390 local terms energy: -208.953753 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -45.670 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -488.190628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.190628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190628 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -135.359 Base-Backbone interact. energy: -1.001 local terms energy: -196.356126 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -42.154 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: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -359.846372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.846372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.846372 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -120.189 Base-Backbone interact. energy: -1.187 local terms energy: -162.293019 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -21.565 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -226.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385158 (E_RNA) where: Base-Base interactions energy: -79.268 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.689 local terms energy: -146.428416 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -14.056 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -271.872511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.872511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.872511 (E_RNA) where: Base-Base interactions energy: -122.739 where: short stacking energy: -68.151 Base-Backbone interact. energy: 2.570 local terms energy: -151.703394 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -15.218 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -189.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.057687 (E_RNA) where: Base-Base interactions energy: -74.400 where: short stacking energy: -60.326 Base-Backbone interact. energy: 5.167 local terms energy: -119.825338 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: 8.347 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -179.734097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.734097 (E_RNA) where: Base-Base interactions energy: -46.175 where: short stacking energy: -36.451 Base-Backbone interact. energy: -2.333 local terms energy: -131.225567 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: 9.876 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -728.129387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.129387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.129387 (E_RNA) where: Base-Base interactions energy: -472.877 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.378 local terms energy: -254.874122 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -74.314 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -627.081259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.081259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.081259 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -202.990 Base-Backbone interact. energy: -0.621 local terms energy: -235.280443 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -65.577 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: 110 Temperature: 1.000000 Total energy: -606.352751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.352751 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -170.902 Base-Backbone interact. energy: 0.317 local terms energy: -208.337522 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -39.462 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -525.808967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.808967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808967 (E_RNA) where: Base-Base interactions energy: -325.047 where: short stacking energy: -155.008 Base-Backbone interact. energy: 1.410 local terms energy: -202.172022 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -47.515 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -487.777641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.777641 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -132.736 Base-Backbone interact. energy: -1.611 local terms energy: -178.448726 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -41.186 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -381.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700377 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.207 local terms energy: -183.834212 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -38.051 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -280.349551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.349551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.349551 (E_RNA) where: Base-Base interactions energy: -124.611 where: short stacking energy: -90.435 Base-Backbone interact. energy: -0.043 local terms energy: -155.695299 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -17.533 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -229.869684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.869684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.869684 (E_RNA) where: Base-Base interactions energy: -97.591 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.792 local terms energy: -131.486762 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -3.909 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -190.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685912 (E_RNA) where: Base-Base interactions energy: -53.166 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.519 local terms energy: -137.001459 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: 6.017 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -188.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.958061 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -48.395 Base-Backbone interact. energy: 0.851 local terms energy: -131.450104 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_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: 111 Temperature: 0.900000 Total energy: -728.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.205941 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.204 local terms energy: -252.570201 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -74.185 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -609.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.711956 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -178.835 Base-Backbone interact. energy: -1.080 local terms energy: -222.030240 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -51.563 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -622.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.397347 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.664 local terms energy: -225.227521 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -64.255 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -539.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.993952 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.435 local terms energy: -198.984129 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -46.880 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -469.717795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.717795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.717795 (E_RNA) where: Base-Base interactions energy: -282.715 where: short stacking energy: -127.249 Base-Backbone interact. energy: 0.577 local terms energy: -187.580355 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -38.554 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -382.130116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.130116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.130116 (E_RNA) where: Base-Base interactions energy: -200.570 where: short stacking energy: -125.598 Base-Backbone interact. energy: -0.642 local terms energy: -180.918174 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -29.669 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -269.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.924776 (E_RNA) where: Base-Base interactions energy: -106.126 where: short stacking energy: -71.375 Base-Backbone interact. energy: -1.960 local terms energy: -161.838149 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -12.683 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -242.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.939425 (E_RNA) where: Base-Base interactions energy: -109.449 where: short stacking energy: -65.916 Base-Backbone interact. energy: -1.839 local terms energy: -131.651757 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 1.153 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -197.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.330233 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -55.196 Base-Backbone interact. energy: -1.811 local terms energy: -137.088221 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: 6.420 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -185.578268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.578268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.578268 (E_RNA) where: Base-Base interactions energy: -56.810 where: short stacking energy: -48.534 Base-Backbone interact. energy: 1.782 local terms energy: -130.550546 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 0.031 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -707.555665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.555665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.555665 (E_RNA) where: Base-Base interactions energy: -458.913 where: short stacking energy: -219.220 Base-Backbone interact. energy: -0.347 local terms energy: -248.296196 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -74.057 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -625.619181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.619181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.619181 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -185.031 Base-Backbone interact. energy: 0.830 local terms energy: -204.218043 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -54.213 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -619.421684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.421684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.421684 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -187.551 Base-Backbone interact. energy: -0.405 local terms energy: -220.058207 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -55.476 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -562.392545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392545 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.718 local terms energy: -213.835660 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -53.045 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -477.005824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005824 (E_RNA) where: Base-Base interactions energy: -294.893 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.258 local terms energy: -181.854209 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -39.240 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -429.665440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.665440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.665440 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -136.628 Base-Backbone interact. energy: 0.601 local terms energy: -178.537759 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -33.516 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -341.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.640313 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.791 local terms energy: -159.543171 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -19.931 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -227.941916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.941916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.941916 (E_RNA) where: Base-Base interactions energy: -99.276 where: short stacking energy: -57.097 Base-Backbone interact. energy: 0.032 local terms energy: -128.698013 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: 5.754 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -210.065449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.065449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.065449 (E_RNA) where: Base-Base interactions energy: -71.922 where: short stacking energy: -47.697 Base-Backbone interact. energy: 4.827 local terms energy: -142.969674 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 0.246 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -187.434348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.434348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.434348 (E_RNA) where: Base-Base interactions energy: -56.097 where: short stacking energy: -54.348 Base-Backbone interact. energy: -1.422 local terms energy: -129.915523 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -9.034 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -686.728163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.728163 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -209.570 Base-Backbone interact. energy: -0.359 local terms energy: -237.818085 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -66.368 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -631.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.626818 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -207.356 Base-Backbone interact. energy: -1.043 local terms energy: -220.987556 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -67.223 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -597.556877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556877 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -178.244 Base-Backbone interact. energy: 1.769 local terms energy: -212.979161 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -568.996374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996374 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -178.545 Base-Backbone interact. energy: -0.506 local terms energy: -194.858636 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -44.954 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -468.437814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.437814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.437814 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.660 local terms energy: -197.161072 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -43.060 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -394.774279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.774279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.774279 (E_RNA) where: Base-Base interactions energy: -222.676 where: short stacking energy: -111.674 Base-Backbone interact. energy: 0.568 local terms energy: -172.666117 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -19.593 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -349.812476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.812476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.812476 (E_RNA) where: Base-Base interactions energy: -212.408 where: short stacking energy: -91.532 Base-Backbone interact. energy: 3.432 local terms energy: -140.836495 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -14.535 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -217.586870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.586870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.586870 (E_RNA) where: Base-Base interactions energy: -78.873 where: short stacking energy: -78.776 Base-Backbone interact. energy: 0.298 local terms energy: -139.011589 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: 1.052 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -243.236002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.236002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.236002 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -61.255 Base-Backbone interact. energy: -2.305 local terms energy: -116.570443 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: 15.140 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -184.601753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.601753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601753 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -38.547 Base-Backbone interact. energy: 0.308 local terms energy: -137.816570 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: 8.380 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -693.650390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.650390 (E_RNA) where: Base-Base interactions energy: -454.058 where: short stacking energy: -209.481 Base-Backbone interact. energy: -0.133 local terms energy: -239.459522 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -66.279 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -636.166020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.166020 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -194.365 Base-Backbone interact. energy: -0.747 local terms energy: -236.229929 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -65.114 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -602.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774972 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -169.666 Base-Backbone interact. energy: 1.265 local terms energy: -227.104500 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -48.024 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -568.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301975 (E_RNA) where: Base-Base interactions energy: -354.013 where: short stacking energy: -163.905 Base-Backbone interact. energy: 0.141 local terms energy: -214.429499 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -55.301 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -461.113579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.113579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.113579 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.203 local terms energy: -188.735951 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -33.227 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: 114 Temperature: 1.150000 Total energy: -439.507604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.507604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507604 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.567 local terms energy: -182.260206 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -31.211 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -353.092541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.092541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.092541 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -95.265 Base-Backbone interact. energy: -1.003 local terms energy: -151.617948 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -12.852 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -217.082470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.082470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.082470 (E_RNA) where: Base-Base interactions energy: -97.552 where: short stacking energy: -62.951 Base-Backbone interact. energy: 3.130 local terms energy: -122.659649 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 2.954 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -289.079696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.079696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079696 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -94.100 Base-Backbone interact. energy: 0.559 local terms energy: -148.142322 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -9.416 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -187.898596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.898596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.898596 (E_RNA) where: Base-Base interactions energy: -55.712 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.173 local terms energy: -132.014100 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: 5.754 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -700.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.622677 (E_RNA) where: Base-Base interactions energy: -460.240 where: short stacking energy: -210.464 Base-Backbone interact. energy: -0.073 local terms energy: -240.309476 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -68.941 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -631.660194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.660194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.660194 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -190.304 Base-Backbone interact. energy: -0.581 local terms energy: -220.893970 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -60.550 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -611.675555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.675555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675555 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -207.936 Base-Backbone interact. energy: -0.674 local terms energy: -219.716507 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -58.556 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -560.915489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915489 (E_RNA) where: Base-Base interactions energy: -351.215 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.717 local terms energy: -208.983780 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -48.405 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -438.255038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255038 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -142.406 Base-Backbone interact. energy: -1.106 local terms energy: -196.414779 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.931 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -468.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.204070 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.345 local terms energy: -178.930158 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -33.945 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -305.796646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.796646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796646 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.463 local terms energy: -144.175922 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -19.624 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -267.824558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.824558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.824558 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -68.570 Base-Backbone interact. energy: 1.748 local terms energy: -143.171988 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -7.216 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -228.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.327119 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -70.399 Base-Backbone interact. energy: 0.989 local terms energy: -145.327616 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -19.092 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -195.175362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.175362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.175362 (E_RNA) where: Base-Base interactions energy: -71.950 where: short stacking energy: -54.937 Base-Backbone interact. energy: -1.037 local terms energy: -122.188152 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: 4.484 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: 116 Temperature: 0.900000 Total energy: -718.866812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.866812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.866812 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -226.239 Base-Backbone interact. energy: -0.415 local terms energy: -243.324360 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -69.626 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -644.283182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.283182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.283182 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.557 local terms energy: -235.595552 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -56.481 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -630.776343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.776343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.776343 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -196.582 Base-Backbone interact. energy: -1.005 local terms energy: -209.383474 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -56.497 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -582.580167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580167 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.448 local terms energy: -209.359243 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -47.175 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -442.703867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.703867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.703867 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.841 local terms energy: -185.300269 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.000 (S_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: 116 Temperature: 1.150000 Total energy: -385.311548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.311548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311548 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -123.982 Base-Backbone interact. energy: 1.658 local terms energy: -187.051307 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -24.742 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -302.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.039593 (E_RNA) where: Base-Base interactions energy: -145.154 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.311 local terms energy: -156.574441 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -9.884 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -203.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.486906 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -58.887 Base-Backbone interact. energy: 0.187 local terms energy: -135.352220 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -6.456 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -199.504674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.504674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.504674 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -46.764 Base-Backbone interact. energy: 0.311 local terms energy: -139.914944 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: 4.532 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -191.702051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.702051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.702051 (E_RNA) where: Base-Base interactions energy: -53.364 where: short stacking energy: -46.421 Base-Backbone interact. energy: -1.889 local terms energy: -136.448768 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -0.793 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: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -693.563489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.563489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563489 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.909 local terms energy: -253.835484 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -68.553 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -659.835111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.835111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.835111 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -195.713 Base-Backbone interact. energy: -0.107 local terms energy: -227.601186 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -61.512 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -618.573064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.573064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.573064 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -182.481 Base-Backbone interact. energy: -0.547 local terms energy: -218.236241 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -55.909 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -579.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230745 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.268 local terms energy: -217.291393 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -56.637 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -481.502625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502625 (E_RNA) where: Base-Base interactions energy: -284.145 where: short stacking energy: -158.419 Base-Backbone interact. energy: -1.103 local terms energy: -196.254745 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -42.470 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -396.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.268574 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.582 local terms energy: -165.382761 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -27.983 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -384.266482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.266482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.266482 (E_RNA) where: Base-Base interactions energy: -204.123 where: short stacking energy: -109.891 Base-Backbone interact. energy: 0.088 local terms energy: -180.230640 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -29.503 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -201.793117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.793117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.793117 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.502 local terms energy: -114.687211 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -3.839 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -191.940381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.940381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.940381 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -56.941 Base-Backbone interact. energy: 0.713 local terms energy: -117.640964 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -0.954 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -200.389725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.389725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.389725 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.339 local terms energy: -123.705991 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 2.469 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -683.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.586060 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -194.878 Base-Backbone interact. energy: 0.392 local terms energy: -236.135538 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -58.375 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -688.911825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.911825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.911825 (E_RNA) where: Base-Base interactions energy: -452.476 where: short stacking energy: -211.079 Base-Backbone interact. energy: -0.176 local terms energy: -236.259560 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -68.864 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: 118 Temperature: 1.000000 Total energy: -630.296876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.296876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.296876 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -173.062 Base-Backbone interact. energy: -1.053 local terms energy: -221.048900 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -52.191 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -584.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907829 (E_RNA) where: Base-Base interactions energy: -373.834 where: short stacking energy: -182.851 Base-Backbone interact. energy: -1.571 local terms energy: -209.502831 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -53.581 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -449.436952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.436952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.436952 (E_RNA) where: Base-Base interactions energy: -268.673 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.433 local terms energy: -180.331002 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -39.645 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -406.422888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.422888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.422888 (E_RNA) where: Base-Base interactions energy: -223.098 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.758 local terms energy: -182.566558 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -28.825 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: 118 Temperature: 1.200000 Total energy: -410.021205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.021205 (E_RNA) where: Base-Base interactions energy: -220.792 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.801 local terms energy: -188.428066 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -37.707 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -225.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.286152 (E_RNA) where: Base-Base interactions energy: -93.440 where: short stacking energy: -56.012 Base-Backbone interact. energy: -0.363 local terms energy: -131.482725 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: 4.788 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -200.529157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.529157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.529157 (E_RNA) where: Base-Base interactions energy: -72.169 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.452 local terms energy: -127.907876 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: 3.018 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -206.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.152734 (E_RNA) where: Base-Base interactions energy: -96.631 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.911 local terms energy: -108.610422 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: 10.691 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -659.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.646248 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -188.919 Base-Backbone interact. energy: -1.552 local terms energy: -226.035855 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -57.586 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -686.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.328583 (E_RNA) where: Base-Base interactions energy: -450.988 where: short stacking energy: -204.951 Base-Backbone interact. energy: -0.587 local terms energy: -234.753600 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -66.939 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -641.052581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.052581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.052581 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.574 local terms energy: -228.083833 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -567.547821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547821 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.457 local terms energy: -202.629277 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.976 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -441.430936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.430936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.430936 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.653 local terms energy: -185.298942 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -38.187 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -392.882266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.882266 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -109.218 Base-Backbone interact. energy: -1.422 local terms energy: -162.460823 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -22.498 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -350.765107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.765107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.765107 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -77.399 Base-Backbone interact. energy: 0.142 local terms energy: -154.241193 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -15.393 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -197.176026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.176026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.176026 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -48.455 Base-Backbone interact. energy: 2.405 local terms energy: -134.157511 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -0.782 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -197.286808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.286808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.286808 (E_RNA) where: Base-Base interactions energy: -69.001 where: short stacking energy: -45.395 Base-Backbone interact. energy: 1.948 local terms energy: -130.233850 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -0.449 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -206.729160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.729160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.729160 (E_RNA) where: Base-Base interactions energy: -79.834 where: short stacking energy: -62.864 Base-Backbone interact. energy: -2.572 local terms energy: -124.322750 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -13.316 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -667.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.715591 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -194.138 Base-Backbone interact. energy: 0.060 local terms energy: -220.973143 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -52.639 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -696.194148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.194148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.194148 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -209.169 Base-Backbone interact. energy: 0.980 local terms energy: -236.528285 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -64.611 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -640.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.361054 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.872 local terms energy: -213.726223 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -54.811 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -595.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046670 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -170.422 Base-Backbone interact. energy: 1.980 local terms energy: -215.839155 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -61.445 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -496.936349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936349 (E_RNA) where: Base-Base interactions energy: -302.914 where: short stacking energy: -160.263 Base-Backbone interact. energy: 0.282 local terms energy: -194.304392 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_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: 120 Temperature: 1.150000 Total energy: -440.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.441078 (E_RNA) where: Base-Base interactions energy: -259.059 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.518 local terms energy: -180.864627 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -26.561 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -370.213510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.213510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.213510 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.093 local terms energy: -173.672035 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -28.987 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -203.556623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.556623 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.767 local terms energy: -126.265414 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: 7.302 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -188.032190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.032190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.032190 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -48.237 Base-Backbone interact. energy: 1.776 local terms energy: -128.673608 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 4.498 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -192.273052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.273052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.273052 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -52.054 Base-Backbone interact. energy: 0.859 local terms energy: -123.614563 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: 6.678 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -665.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.629686 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -184.518 Base-Backbone interact. energy: 0.679 local terms energy: -237.076396 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -57.185 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -680.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.334875 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -205.018 Base-Backbone interact. energy: -0.095 local terms energy: -246.840860 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -65.069 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -657.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.705900 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -200.820 Base-Backbone interact. energy: -0.367 local terms energy: -218.125516 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -55.377 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -600.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264474 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -178.955 Base-Backbone interact. energy: -1.014 local terms energy: -222.447264 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -59.459 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -537.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623804 (E_RNA) where: Base-Base interactions energy: -331.168 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.351 local terms energy: -206.104952 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -53.649 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -457.781158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.781158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.781158 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -163.323 Base-Backbone interact. energy: -1.087 local terms energy: -174.901871 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -36.243 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -446.641350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.641350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.641350 (E_RNA) where: Base-Base interactions energy: -274.246 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.433 local terms energy: -171.962556 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -33.747 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -202.840698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.840698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.840698 (E_RNA) where: Base-Base interactions energy: -59.893 where: short stacking energy: -49.688 Base-Backbone interact. energy: 0.163 local terms energy: -143.110831 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: 3.590 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -199.063900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.063900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.063900 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.994 local terms energy: -129.819357 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -3.451 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -179.498188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.498188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.498188 (E_RNA) where: Base-Base interactions energy: -62.817 where: short stacking energy: -45.419 Base-Backbone interact. energy: -1.165 local terms energy: -115.516347 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: 11.427 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -689.243861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.243861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.243861 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -195.673 Base-Backbone interact. energy: 0.050 local terms energy: -247.528475 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -63.624 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -635.446638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.446638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.446638 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -179.628 Base-Backbone interact. energy: -2.145 local terms energy: -223.087008 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -51.557 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -651.417634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.417634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.417634 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -189.388 Base-Backbone interact. energy: -0.931 local terms energy: -222.484838 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -55.563 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -546.976326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976326 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -166.351 Base-Backbone interact. energy: 0.070 local terms energy: -211.849183 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.139 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -526.788636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788636 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.933 local terms energy: -208.377178 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -47.974 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -437.678754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.678754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.678754 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -136.086 Base-Backbone interact. energy: 1.509 local terms energy: -173.216242 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -19.393 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -448.114681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.114681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114681 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.318 local terms energy: -180.521051 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -32.409 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -217.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308797 (E_RNA) where: Base-Base interactions energy: -70.698 where: short stacking energy: -67.284 Base-Backbone interact. energy: -1.079 local terms energy: -145.531081 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -3.974 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -185.318629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.318629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.318629 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.802 local terms energy: -120.800297 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -3.118 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -181.440530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.440530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.440530 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -37.612 Base-Backbone interact. energy: 7.990 local terms energy: -137.082223 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: 2.106 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -692.711973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.711973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.711973 (E_RNA) where: Base-Base interactions energy: -462.126 where: short stacking energy: -211.737 Base-Backbone interact. energy: -0.354 local terms energy: -230.232002 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -68.263 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -658.043400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.043400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.043400 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.992 local terms energy: -220.838731 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -50.573 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -626.883591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.883591 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -193.398 Base-Backbone interact. energy: -0.807 local terms energy: -235.090960 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.000 (S_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: 123 Temperature: 1.050000 Total energy: -540.838459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.838459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838459 (E_RNA) where: Base-Base interactions energy: -325.482 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.102 local terms energy: -215.255405 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -37.245 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -483.494011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.494011 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -140.912 Base-Backbone interact. energy: -1.125 local terms energy: -195.351738 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -32.392 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -422.791654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.791654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.791654 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.375 local terms energy: -176.979957 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -24.753 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -443.102863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.102863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.102863 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -126.396 Base-Backbone interact. energy: -1.183 local terms energy: -178.879243 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -34.669 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -221.805794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.805794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.805794 (E_RNA) where: Base-Base interactions energy: -87.152 where: short stacking energy: -62.309 Base-Backbone interact. energy: 2.174 local terms energy: -136.827739 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 0.782 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -192.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074339 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.612 local terms energy: -133.659544 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: 1.202 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -207.028648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.028648 (E_RNA) where: Base-Base interactions energy: -82.354 where: short stacking energy: -55.759 Base-Backbone interact. energy: -1.101 local terms energy: -123.573385 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: 3.347 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -709.124579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.124579 (E_RNA) where: Base-Base interactions energy: -461.417 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.929 local terms energy: -246.779221 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -66.702 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -655.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.957073 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -188.023 Base-Backbone interact. energy: 0.425 local terms energy: -223.721497 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -53.395 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -631.293601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.293601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293601 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -183.010 Base-Backbone interact. energy: 1.384 local terms energy: -223.258786 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -57.393 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.092318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092318 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -145.661 Base-Backbone interact. energy: 0.436 local terms energy: -203.653368 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -38.993 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -507.696987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696987 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -156.581 Base-Backbone interact. energy: -1.279 local terms energy: -207.355423 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -412.199141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.199141 (E_RNA) where: Base-Base interactions energy: -228.138 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.627 local terms energy: -183.433314 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -425.216319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.216319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.216319 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -131.894 Base-Backbone interact. energy: -2.093 local terms energy: -166.987799 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -22.195 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -233.550800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.550800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.550800 (E_RNA) where: Base-Base interactions energy: -79.115 where: short stacking energy: -69.485 Base-Backbone interact. energy: -1.007 local terms energy: -153.429043 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: 0.842 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -213.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.453645 (E_RNA) where: Base-Base interactions energy: -75.447 where: short stacking energy: -57.696 Base-Backbone interact. energy: -1.150 local terms energy: -136.856837 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -3.580 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -194.505657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.505657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.505657 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.133 local terms energy: -143.747513 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -1.233 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -682.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.589185 (E_RNA) where: Base-Base interactions energy: -459.571 where: short stacking energy: -187.914 Base-Backbone interact. energy: -0.852 local terms energy: -222.166398 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -56.473 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -684.367940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.367940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.367940 (E_RNA) where: Base-Base interactions energy: -449.898 where: short stacking energy: -203.499 Base-Backbone interact. energy: -1.623 local terms energy: -232.847033 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -63.118 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -641.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.735263 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -182.184 Base-Backbone interact. energy: 0.816 local terms energy: -223.319714 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -57.607 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: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -511.684788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.684788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.684788 (E_RNA) where: Base-Base interactions energy: -300.328 where: short stacking energy: -166.552 Base-Backbone interact. energy: 0.763 local terms energy: -212.119879 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -52.047 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -525.049538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049538 (E_RNA) where: Base-Base interactions energy: -320.270 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.222 local terms energy: -204.557432 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -52.077 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -412.940345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.940345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.940345 (E_RNA) where: Base-Base interactions energy: -229.575 where: short stacking energy: -130.482 Base-Backbone interact. energy: 1.868 local terms energy: -185.232973 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.238 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -373.467753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467753 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -101.648 Base-Backbone interact. energy: 0.137 local terms energy: -158.918023 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -19.675 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -239.173313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.173313 (E_RNA) where: Base-Base interactions energy: -80.400 where: short stacking energy: -71.580 Base-Backbone interact. energy: 1.774 local terms energy: -160.547275 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -5.620 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -193.448917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.448917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.448917 (E_RNA) where: Base-Base interactions energy: -60.084 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.872 local terms energy: -132.493797 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: 7.923 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -171.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.708585 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.753 local terms energy: -126.270426 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: 14.536 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -695.089036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.089036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.089036 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -198.165 Base-Backbone interact. energy: -0.985 local terms energy: -238.339252 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -61.141 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -672.299273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.299273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.299273 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -192.833 Base-Backbone interact. energy: -1.797 local terms energy: -231.564020 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -64.801 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -624.156069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.156069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.156069 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -175.404 Base-Backbone interact. energy: -1.679 local terms energy: -242.720279 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -56.309 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -525.327621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327621 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.820 local terms energy: -201.890117 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -55.072 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -514.368063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.368063 (E_RNA) where: Base-Base interactions energy: -321.551 where: short stacking energy: -158.293 Base-Backbone interact. energy: 0.024 local terms energy: -192.840625 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -35.028 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -438.062119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.062119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.062119 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -129.453 Base-Backbone interact. energy: 0.957 local terms energy: -190.237710 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -38.453 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -396.123401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123401 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.922 local terms energy: -155.774652 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -12.249 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -205.163197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.163197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.163197 (E_RNA) where: Base-Base interactions energy: -74.265 where: short stacking energy: -63.646 Base-Backbone interact. energy: -1.915 local terms energy: -128.982887 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: 1.589 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -219.964725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.964725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.964725 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -72.458 Base-Backbone interact. energy: 0.452 local terms energy: -136.854772 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -11.003 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -176.876481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.876481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.876481 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -40.663 Base-Backbone interact. energy: 1.425 local terms energy: -106.403275 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: 9.451 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -694.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.741947 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -208.760 Base-Backbone interact. energy: -0.520 local terms energy: -227.564430 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -64.604 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -685.753244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.753244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.753244 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -203.923 Base-Backbone interact. energy: -0.643 local terms energy: -224.787630 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -55.688 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -637.810331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.810331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.810331 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -193.820 Base-Backbone interact. energy: -0.452 local terms energy: -218.477587 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -57.269 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -571.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282758 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.099 local terms energy: -213.386911 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -54.946 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -518.299972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299972 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -152.426 Base-Backbone interact. energy: 2.049 local terms energy: -211.280911 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -46.507 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -406.265006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.265006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.265006 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -121.995 Base-Backbone interact. energy: 0.502 local terms energy: -176.779721 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -24.628 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -431.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.280850 (E_RNA) where: Base-Base interactions energy: -262.036 where: short stacking energy: -129.816 Base-Backbone interact. energy: 1.673 local terms energy: -170.917555 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -31.582 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -202.952379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.952379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.952379 (E_RNA) where: Base-Base interactions energy: -86.032 where: short stacking energy: -70.902 Base-Backbone interact. energy: -1.074 local terms energy: -115.845575 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -1.236 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -203.653066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.653066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.653066 (E_RNA) where: Base-Base interactions energy: -61.279 where: short stacking energy: -49.526 Base-Backbone interact. energy: 0.285 local terms energy: -142.659527 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: 4.364 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -184.653797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.653797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.653797 (E_RNA) where: Base-Base interactions energy: -59.197 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.660 local terms energy: -124.796434 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: 3.615 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -715.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.873857 (E_RNA) where: Base-Base interactions energy: -470.288 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.312 local terms energy: -245.274613 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -61.772 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -700.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.245302 (E_RNA) where: Base-Base interactions energy: -463.876 where: short stacking energy: -213.150 Base-Backbone interact. energy: -0.652 local terms energy: -235.716879 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -67.435 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -618.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164621 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -194.222 Base-Backbone interact. energy: 0.130 local terms energy: -213.117748 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -58.653 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -579.455950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455950 (E_RNA) where: Base-Base interactions energy: -375.479 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.318 local terms energy: -203.658676 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -54.741 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -505.742601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.742601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742601 (E_RNA) where: Base-Base interactions energy: -299.816 where: short stacking energy: -145.998 Base-Backbone interact. energy: -2.040 local terms energy: -203.886260 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -37.625 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -400.464005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.464005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.464005 (E_RNA) where: Base-Base interactions energy: -217.425 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.370 local terms energy: -182.669513 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -26.348 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -425.276051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.276051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.276051 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -116.810 Base-Backbone interact. energy: -1.250 local terms energy: -177.794385 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -25.848 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -207.749495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.749495 (E_RNA) where: Base-Base interactions energy: -91.304 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.488 local terms energy: -115.957552 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 9.153 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -193.166233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.166233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.166233 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -65.859 Base-Backbone interact. energy: 0.244 local terms energy: -117.120385 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: 0.438 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -194.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.635451 (E_RNA) where: Base-Base interactions energy: -66.154 where: short stacking energy: -43.782 Base-Backbone interact. energy: -1.406 local terms energy: -127.075878 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 1.465 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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -709.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.676997 (E_RNA) where: Base-Base interactions energy: -467.727 where: short stacking energy: -201.879 Base-Backbone interact. energy: -0.941 local terms energy: -241.008760 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -68.508 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -693.541742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.541742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.541742 (E_RNA) where: Base-Base interactions energy: -447.502 where: short stacking energy: -203.998 Base-Backbone interact. energy: -0.487 local terms energy: -245.552430 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -75.501 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -614.945575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.945575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.945575 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -181.535 Base-Backbone interact. energy: 0.677 local terms energy: -232.513676 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -52.794 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -613.115377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.115377 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -185.649 Base-Backbone interact. energy: -0.830 local terms energy: -224.463075 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -61.939 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -477.799014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799014 (E_RNA) where: Base-Base interactions energy: -291.072 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.122 local terms energy: -186.604913 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -35.852 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -465.039233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039233 (E_RNA) where: Base-Base interactions energy: -288.379 where: short stacking energy: -147.628 Base-Backbone interact. energy: 2.083 local terms energy: -178.742947 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -35.993 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -350.888431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.888431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.888431 (E_RNA) where: Base-Base interactions energy: -176.356 where: short stacking energy: -105.888 Base-Backbone interact. energy: 1.412 local terms energy: -175.944945 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -23.485 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -221.813584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.813584 (E_RNA) where: Base-Base interactions energy: -85.568 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.651 local terms energy: -135.595000 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -3.776 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -196.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.482395 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -33.737 Base-Backbone interact. energy: 0.339 local terms energy: -145.192062 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: 11.779 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -183.810629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.810629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.810629 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.777 local terms energy: -135.828495 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: 13.687 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -727.198504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.198504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.198504 (E_RNA) where: Base-Base interactions energy: -500.955 where: short stacking energy: -199.109 Base-Backbone interact. energy: -0.537 local terms energy: -225.706844 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -60.947 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -715.573246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.573246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.573246 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -216.753 Base-Backbone interact. energy: -0.855 local terms energy: -240.019198 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -66.761 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -621.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.997607 (E_RNA) where: Base-Base interactions energy: -384.404 where: short stacking energy: -184.111 Base-Backbone interact. energy: -0.404 local terms energy: -237.189081 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -68.874 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -580.315326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315326 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -163.572 Base-Backbone interact. energy: -1.619 local terms energy: -204.203390 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.269 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -484.163086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163086 (E_RNA) where: Base-Base interactions energy: -293.365 where: short stacking energy: -147.696 Base-Backbone interact. energy: 0.865 local terms energy: -191.662982 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -47.920 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -472.801345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.801345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801345 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -152.835 Base-Backbone interact. energy: 1.373 local terms energy: -201.025438 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -26.410 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -334.492521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.492521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.492521 (E_RNA) where: Base-Base interactions energy: -172.722 where: short stacking energy: -94.913 Base-Backbone interact. energy: -1.010 local terms energy: -160.761153 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -12.965 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -213.309373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.309373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309373 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.542 local terms energy: -138.070176 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -6.995 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -193.191953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.191953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.191953 (E_RNA) where: Base-Base interactions energy: -62.078 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.271 local terms energy: -130.843164 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -2.195 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -189.388779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.388779 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -32.105 Base-Backbone interact. energy: -1.612 local terms energy: -132.125250 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: 1.913 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -727.743427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.743427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.743427 (E_RNA) where: Base-Base interactions energy: -484.432 where: short stacking energy: -194.307 Base-Backbone interact. energy: -1.093 local terms energy: -242.219023 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -67.145 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -720.650565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.650565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.650565 (E_RNA) where: Base-Base interactions energy: -473.255 where: short stacking energy: -211.936 Base-Backbone interact. energy: 0.528 local terms energy: -247.923780 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -73.517 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -609.634847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.634847 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.186 local terms energy: -235.475787 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -65.105 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -588.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041624 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -182.346 Base-Backbone interact. energy: -1.758 local terms energy: -200.411136 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -53.379 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -499.446577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446577 (E_RNA) where: Base-Base interactions energy: -295.662 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.036 local terms energy: -203.748846 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -52.603 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: 131 Temperature: 1.150000 Total energy: -460.550334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.550334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.550334 (E_RNA) where: Base-Base interactions energy: -274.550 where: short stacking energy: -129.029 Base-Backbone interact. energy: 0.606 local terms energy: -186.606822 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 1.200000 Total energy: -343.110513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.110513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.110513 (E_RNA) where: Base-Base interactions energy: -176.626 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.910 local terms energy: -165.574358 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -14.390 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: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -217.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433801 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.322 local terms energy: -139.781495 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -10.139 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -192.001251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.001251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.001251 (E_RNA) where: Base-Base interactions energy: -63.719 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.575 local terms energy: -127.707326 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: 5.340 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -194.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.375491 (E_RNA) where: Base-Base interactions energy: -68.378 where: short stacking energy: -41.457 Base-Backbone interact. energy: 1.670 local terms energy: -127.667348 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: 4.356 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -728.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.357913 (E_RNA) where: Base-Base interactions energy: -482.996 where: short stacking energy: -214.758 Base-Backbone interact. energy: -1.917 local terms energy: -243.445459 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -68.732 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -701.216440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.216440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.216440 (E_RNA) where: Base-Base interactions energy: -477.058 where: short stacking energy: -216.387 Base-Backbone interact. energy: -1.785 local terms energy: -222.372507 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -63.321 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -620.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.026129 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -203.522 Base-Backbone interact. energy: 0.038 local terms energy: -224.480242 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -60.754 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.403679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.403679 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.608 local terms energy: -211.987168 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -48.723 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -504.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587009 (E_RNA) where: Base-Base interactions energy: -306.535 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.752 local terms energy: -197.300152 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -32.958 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -442.939968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.939968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.939968 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.377 local terms energy: -169.566539 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -29.047 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -352.174568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.174568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.174568 (E_RNA) where: Base-Base interactions energy: -194.101 where: short stacking energy: -105.146 Base-Backbone interact. energy: -0.760 local terms energy: -157.313953 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -20.836 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -209.145824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.145824 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -57.836 Base-Backbone interact. energy: 0.495 local terms energy: -149.288924 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -20.441 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -201.146231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146231 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.559 local terms energy: -134.893086 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: 2.353 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -181.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.119753 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.033 local terms energy: -137.624762 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: 12.966 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -699.038427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.038427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.038427 (E_RNA) where: Base-Base interactions energy: -447.742 where: short stacking energy: -197.015 Base-Backbone interact. energy: 1.347 local terms energy: -252.643126 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -65.356 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -703.817208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.817208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.817208 (E_RNA) where: Base-Base interactions energy: -476.226 where: short stacking energy: -198.658 Base-Backbone interact. energy: -0.685 local terms energy: -226.906048 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -61.717 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -627.524617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.524617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.524617 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -193.192 Base-Backbone interact. energy: 0.510 local terms energy: -229.158937 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -60.874 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -611.558960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558960 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -196.578 Base-Backbone interact. energy: 3.173 local terms energy: -214.447466 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -58.414 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -511.038186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.038186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038186 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -146.695 Base-Backbone interact. energy: -1.213 local terms energy: -200.316008 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -42.487 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -438.497988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497988 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.486 local terms energy: -182.101461 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -27.728 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -395.764930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.764930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.764930 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -123.494 Base-Backbone interact. energy: -1.324 local terms energy: -158.180192 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -25.993 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -204.993332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.993332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993332 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -61.887 Base-Backbone interact. energy: -2.761 local terms energy: -136.759238 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -4.117 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -202.605287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.605287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.605287 (E_RNA) where: Base-Base interactions energy: -59.999 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.577 local terms energy: -142.029851 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -2.034 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -180.390278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.390278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.390278 (E_RNA) where: Base-Base interactions energy: -59.028 where: short stacking energy: -45.986 Base-Backbone interact. energy: -0.365 local terms energy: -120.997306 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: 13.645 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -710.313455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.313455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.313455 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -206.580 Base-Backbone interact. energy: -1.130 local terms energy: -244.797720 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -63.221 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -700.206986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.206986 (E_RNA) where: Base-Base interactions energy: -466.437 where: short stacking energy: -204.479 Base-Backbone interact. energy: -0.601 local terms energy: -233.168905 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -64.483 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -632.714364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.714364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.714364 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -214.186 Base-Backbone interact. energy: -0.997 local terms energy: -222.978679 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -64.231 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -577.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734615 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -173.574 Base-Backbone interact. energy: 1.242 local terms energy: -228.613901 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -60.753 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -503.206476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206476 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -161.251 Base-Backbone interact. energy: 0.747 local terms energy: -191.447602 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -434.823286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.823286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.823286 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -121.132 Base-Backbone interact. energy: -1.008 local terms energy: -187.011538 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -33.056 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -375.598104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.598104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.598104 (E_RNA) where: Base-Base interactions energy: -211.058 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.221 local terms energy: -164.319812 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -27.034 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -227.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089335 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -49.801 Base-Backbone interact. energy: 0.555 local terms energy: -137.434076 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 7.373 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -202.329636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.329636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.329636 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.596 local terms energy: -140.097711 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -4.799 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -186.323269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.323269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.323269 (E_RNA) where: Base-Base interactions energy: -62.372 where: short stacking energy: -56.193 Base-Backbone interact. energy: 1.242 local terms energy: -125.193014 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -3.896 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -719.942475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.942475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.942475 (E_RNA) where: Base-Base interactions energy: -483.021 where: short stacking energy: -235.163 Base-Backbone interact. energy: -0.499 local terms energy: -236.421856 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -70.998 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -713.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.861206 (E_RNA) where: Base-Base interactions energy: -488.088 where: short stacking energy: -212.388 Base-Backbone interact. energy: -0.842 local terms energy: -224.931755 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -64.326 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -614.952605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952605 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -190.655 Base-Backbone interact. energy: 1.853 local terms energy: -224.105246 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -61.585 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -558.626294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626294 (E_RNA) where: Base-Base interactions energy: -347.887 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.184 local terms energy: -210.555616 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -56.732 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: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -481.861509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861509 (E_RNA) where: Base-Base interactions energy: -280.862 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.766 local terms energy: -200.233914 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -43.508 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: 135 Temperature: 1.150000 Total energy: -417.876645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.876645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.876645 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -109.952 Base-Backbone interact. energy: -1.479 local terms energy: -179.468306 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -18.885 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -333.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860362 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.663 local terms energy: -151.078864 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -14.748 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -215.844518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.844518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.844518 (E_RNA) where: Base-Base interactions energy: -74.537 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.187 local terms energy: -141.119914 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: 5.939 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: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -187.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.890918 (E_RNA) where: Base-Base interactions energy: -55.877 where: short stacking energy: -50.006 Base-Backbone interact. energy: -1.437 local terms energy: -130.576766 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -0.445 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -193.724912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.724912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.724912 (E_RNA) where: Base-Base interactions energy: -82.761 where: short stacking energy: -56.829 Base-Backbone interact. energy: -0.115 local terms energy: -110.848369 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: 4.555 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: 136 Temperature: 0.900000 Total energy: -724.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.526487 (E_RNA) where: Base-Base interactions energy: -482.701 where: short stacking energy: -214.801 Base-Backbone interact. energy: -0.463 local terms energy: -241.362499 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -65.432 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -699.513145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.513145 (E_RNA) where: Base-Base interactions energy: -459.898 where: short stacking energy: -201.016 Base-Backbone interact. energy: -1.111 local terms energy: -238.503912 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -60.257 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -609.559556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559556 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -173.710 Base-Backbone interact. energy: -1.531 local terms energy: -214.505905 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -53.253 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -512.871978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871978 (E_RNA) where: Base-Base interactions energy: -303.845 where: short stacking energy: -149.493 Base-Backbone interact. energy: 0.485 local terms energy: -209.512234 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -50.549 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -472.221361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.221361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.221361 (E_RNA) where: Base-Base interactions energy: -292.631 where: short stacking energy: -154.796 Base-Backbone interact. energy: 2.929 local terms energy: -182.519506 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -41.948 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -404.418325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.418325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.418325 (E_RNA) where: Base-Base interactions energy: -231.029 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.614 local terms energy: -172.775136 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -24.012 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -362.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218114 (E_RNA) where: Base-Base interactions energy: -197.136 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.158 local terms energy: -164.924595 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -33.984 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -242.667335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.667335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667335 (E_RNA) where: Base-Base interactions energy: -96.828 where: short stacking energy: -92.354 Base-Backbone interact. energy: 1.918 local terms energy: -147.757162 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -21.003 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -216.591657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591657 (E_RNA) where: Base-Base interactions energy: -79.389 where: short stacking energy: -52.990 Base-Backbone interact. energy: -1.713 local terms energy: -135.489875 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: 5.075 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: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -188.462791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.462791 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -40.201 Base-Backbone interact. energy: -1.103 local terms energy: -133.267019 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: 4.556 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: 137 Temperature: 0.900000 Total energy: -716.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.291876 (E_RNA) where: Base-Base interactions energy: -469.268 where: short stacking energy: -212.967 Base-Backbone interact. energy: -0.273 local terms energy: -246.751022 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -65.985 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -696.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.612356 (E_RNA) where: Base-Base interactions energy: -463.360 where: short stacking energy: -213.298 Base-Backbone interact. energy: 0.474 local terms energy: -233.726217 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -61.841 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -604.642615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642615 (E_RNA) where: Base-Base interactions energy: -380.504 where: short stacking energy: -192.933 Base-Backbone interact. energy: -0.518 local terms energy: -223.620045 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -64.045 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -534.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.073891 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.422 local terms energy: -216.948226 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -41.916 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -490.652051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652051 (E_RNA) where: Base-Base interactions energy: -285.049 where: short stacking energy: -146.076 Base-Backbone interact. energy: -1.728 local terms energy: -203.874926 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -38.812 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -403.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.175406 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.765 local terms energy: -152.221780 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -17.263 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -361.051049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.051049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.051049 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.562 local terms energy: -165.233558 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -25.155 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -270.320759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.320759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.320759 (E_RNA) where: Base-Base interactions energy: -122.527 where: short stacking energy: -89.217 Base-Backbone interact. energy: 3.324 local terms energy: -151.118738 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -18.433 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -194.585658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.585658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.585658 (E_RNA) where: Base-Base interactions energy: -62.108 where: short stacking energy: -62.108 Base-Backbone interact. energy: 0.910 local terms energy: -133.387878 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: 2.470 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -191.145837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.145837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.145837 (E_RNA) where: Base-Base interactions energy: -65.415 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.723 local terms energy: -125.008450 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: 4.817 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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -706.363139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.363139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.363139 (E_RNA) where: Base-Base interactions energy: -449.294 where: short stacking energy: -211.955 Base-Backbone interact. energy: -0.580 local terms energy: -256.489180 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -71.848 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -698.223643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.223643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.223643 (E_RNA) where: Base-Base interactions energy: -456.693 where: short stacking energy: -202.918 Base-Backbone interact. energy: -0.316 local terms energy: -241.215367 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -63.077 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.375050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375050 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -192.144 Base-Backbone interact. energy: -0.266 local terms energy: -233.712171 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -60.701 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -518.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.621253 (E_RNA) where: Base-Base interactions energy: -326.222 where: short stacking energy: -175.936 Base-Backbone interact. energy: 0.166 local terms energy: -192.565023 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.293 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -457.127471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.127471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127471 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.248 local terms energy: -200.066082 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -39.944 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -418.569396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.569396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.569396 (E_RNA) where: Base-Base interactions energy: -241.316 where: short stacking energy: -114.705 Base-Backbone interact. energy: 1.397 local terms energy: -178.649473 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -25.680 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -381.705923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705923 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -102.124 Base-Backbone interact. energy: 1.106 local terms energy: -159.671811 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -18.462 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -328.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.735986 (E_RNA) where: Base-Base interactions energy: -172.574 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.015 local terms energy: -156.147519 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -8.706 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -201.764793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764793 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -75.425 Base-Backbone interact. energy: 0.691 local terms energy: -124.472028 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -1.223 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -181.610437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.610437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.610437 (E_RNA) where: Base-Base interactions energy: -54.936 where: short stacking energy: -50.532 Base-Backbone interact. energy: -1.219 local terms energy: -125.455518 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: 4.712 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -683.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.572254 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -196.566 Base-Backbone interact. energy: 0.307 local terms energy: -247.668011 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -59.668 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -707.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.375138 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -229.895 Base-Backbone interact. energy: -0.622 local terms energy: -242.940360 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -70.245 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -572.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585185 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.840 local terms energy: -233.297410 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -55.588 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -518.329831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.329831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.329831 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -156.803 Base-Backbone interact. energy: -1.366 local terms energy: -193.761481 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -43.787 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -464.434344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.434344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.434344 (E_RNA) where: Base-Base interactions energy: -284.073 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.893 local terms energy: -179.468586 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -34.456 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -436.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557591 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.833 local terms energy: -175.587312 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -22.457 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -366.235500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.235500 (E_RNA) where: Base-Base interactions energy: -198.494 where: short stacking energy: -100.248 Base-Backbone interact. energy: -1.336 local terms energy: -166.406057 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -27.502 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -375.102850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.102850 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -95.490 Base-Backbone interact. energy: -1.137 local terms energy: -153.543974 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -13.535 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -192.271460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.271460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.271460 (E_RNA) where: Base-Base interactions energy: -55.299 where: short stacking energy: -47.044 Base-Backbone interact. energy: -0.422 local terms energy: -136.549987 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: 1.568 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -186.878939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.878939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.878939 (E_RNA) where: Base-Base interactions energy: -65.160 where: short stacking energy: -53.236 Base-Backbone interact. energy: 2.034 local terms energy: -123.752935 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: 10.220 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -699.045758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.045758 (E_RNA) where: Base-Base interactions energy: -459.974 where: short stacking energy: -213.898 Base-Backbone interact. energy: -1.162 local terms energy: -237.909876 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -59.645 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -697.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.916687 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -201.584 Base-Backbone interact. energy: -0.218 local terms energy: -247.238858 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -68.435 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -552.975503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975503 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -184.996 Base-Backbone interact. energy: 0.037 local terms energy: -204.665727 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -52.770 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.935204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935204 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.065 local terms energy: -211.240358 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -54.877 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -442.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.230317 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.175 local terms energy: -204.738508 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -41.315 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -434.965936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.965936 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.506 local terms energy: -168.371670 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -33.935 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -383.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503366 (E_RNA) where: Base-Base interactions energy: -218.575 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.697 local terms energy: -164.231561 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -24.132 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -349.092199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.092199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.092199 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -90.277 Base-Backbone interact. energy: 0.326 local terms energy: -145.555576 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -0.056 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -235.322125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.322125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.322125 (E_RNA) where: Base-Base interactions energy: -103.381 where: short stacking energy: -62.575 Base-Backbone interact. energy: 1.666 local terms energy: -133.606925 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -10.690 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -184.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.808307 (E_RNA) where: Base-Base interactions energy: -63.661 where: short stacking energy: -59.505 Base-Backbone interact. energy: -1.013 local terms energy: -120.134289 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -4.200 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -710.470044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.470044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.470044 (E_RNA) where: Base-Base interactions energy: -478.519 where: short stacking energy: -219.771 Base-Backbone interact. energy: 0.706 local terms energy: -232.656395 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -70.126 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -703.895805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.895805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.895805 (E_RNA) where: Base-Base interactions energy: -453.427 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.650 local terms energy: -249.818781 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -72.389 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -540.059140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.059140 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -176.954 Base-Backbone interact. energy: 0.195 local terms energy: -215.130994 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -58.371 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646400 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.546 local terms energy: -217.305653 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -50.808 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: 141 Temperature: 1.100000 Total energy: -456.162475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162475 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -135.586 Base-Backbone interact. energy: 2.962 local terms energy: -195.502312 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -34.526 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -469.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163696 (E_RNA) where: Base-Base interactions energy: -278.913 where: short stacking energy: -148.451 Base-Backbone interact. energy: 2.810 local terms energy: -193.061193 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -345.877232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877232 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.670 local terms energy: -161.729141 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -338.614476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.614476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614476 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.684 local terms energy: -148.329363 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -16.181 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -214.001568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.001568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001568 (E_RNA) where: Base-Base interactions energy: -87.885 where: short stacking energy: -62.834 Base-Backbone interact. energy: 2.344 local terms energy: -128.460113 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: 2.124 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -192.235013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.235013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.235013 (E_RNA) where: Base-Base interactions energy: -59.244 where: short stacking energy: -48.872 Base-Backbone interact. energy: 1.571 local terms energy: -134.562178 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: 7.524 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -712.436358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.436358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.436358 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.705 local terms energy: -244.010757 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -72.061 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -683.752934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.752934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.752934 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -202.901 Base-Backbone interact. energy: 0.189 local terms energy: -249.991494 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -72.574 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -602.334094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334094 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.845 local terms energy: -223.984729 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -66.165 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -493.445323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.445323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445323 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.612 local terms energy: -215.661392 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -35.607 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -481.876377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.876377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876377 (E_RNA) where: Base-Base interactions energy: -283.636 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.550 local terms energy: -197.690578 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -33.896 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -450.397540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397540 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.723 local terms energy: -180.465071 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -45.268 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -399.449402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.449402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.449402 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.108 local terms energy: -178.150948 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -331.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.957150 (E_RNA) where: Base-Base interactions energy: -175.745 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.802 local terms energy: -155.410232 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -196.978401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.978401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.978401 (E_RNA) where: Base-Base interactions energy: -75.652 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.072 local terms energy: -121.254599 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -1.805 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -189.927603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927603 (E_RNA) where: Base-Base interactions energy: -68.886 where: short stacking energy: -67.948 Base-Backbone interact. energy: -1.066 local terms energy: -119.975707 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -0.876 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -709.449335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.449335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.449335 (E_RNA) where: Base-Base interactions energy: -466.167 where: short stacking energy: -213.696 Base-Backbone interact. energy: -1.162 local terms energy: -242.121298 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -66.805 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -694.085874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.085874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.085874 (E_RNA) where: Base-Base interactions energy: -457.600 where: short stacking energy: -213.001 Base-Backbone interact. energy: -0.343 local terms energy: -236.142650 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -64.597 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.706990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706990 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -185.555 Base-Backbone interact. energy: -0.071 local terms energy: -226.390401 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -505.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263269 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -151.161 Base-Backbone interact. energy: 1.500 local terms energy: -219.273508 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -48.992 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -483.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.758861 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.921 local terms energy: -177.893647 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -36.114 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -423.955965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.955965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.955965 (E_RNA) where: Base-Base interactions energy: -250.050 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.645 local terms energy: -173.261143 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -32.139 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -359.004719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.004719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.004719 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -112.309 Base-Backbone interact. energy: -1.483 local terms energy: -154.443254 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -26.970 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -314.564876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.564876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.564876 (E_RNA) where: Base-Base interactions energy: -154.427 where: short stacking energy: -77.943 Base-Backbone interact. energy: 1.152 local terms energy: -161.289818 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -8.911 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -195.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.577507 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -61.574 Base-Backbone interact. energy: -0.152 local terms energy: -116.932133 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: 5.616 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -180.098104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.098104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.098104 (E_RNA) where: Base-Base interactions energy: -52.982 where: short stacking energy: -48.450 Base-Backbone interact. energy: 1.766 local terms energy: -128.881758 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: 2.986 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -700.514688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.514688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.514688 (E_RNA) where: Base-Base interactions energy: -467.841 where: short stacking energy: -217.280 Base-Backbone interact. energy: 0.517 local terms energy: -233.190501 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -61.211 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -702.338391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.338391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.338391 (E_RNA) where: Base-Base interactions energy: -462.919 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.272 local terms energy: -239.147098 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -611.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.777266 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -187.967 Base-Backbone interact. energy: -0.376 local terms energy: -222.050083 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -61.856 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -525.856559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.856559 (E_RNA) where: Base-Base interactions energy: -324.553 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.717 local terms energy: -200.586954 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -45.673 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: 144 Temperature: 1.100000 Total energy: -508.914044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914044 (E_RNA) where: Base-Base interactions energy: -328.832 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.798 local terms energy: -179.284078 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -41.306 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -456.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218680 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.287 local terms energy: -183.991513 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -32.775 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -458.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871622 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -136.659 Base-Backbone interact. energy: -1.220 local terms energy: -180.884334 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -36.548 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -287.331466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.331466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331466 (E_RNA) where: Base-Base interactions energy: -139.105 where: short stacking energy: -70.931 Base-Backbone interact. energy: 0.088 local terms energy: -148.314242 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -2.283 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -202.232693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.232693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.232693 (E_RNA) where: Base-Base interactions energy: -81.468 where: short stacking energy: -62.145 Base-Backbone interact. energy: 0.442 local terms energy: -121.206369 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -2.395 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -190.362771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.362771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.362771 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.175 local terms energy: -130.295522 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: 2.322 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -703.309568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.309568 (E_RNA) where: Base-Base interactions energy: -461.216 where: short stacking energy: -201.523 Base-Backbone interact. energy: -0.468 local terms energy: -241.625433 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -65.834 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -697.451197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.451197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.451197 (E_RNA) where: Base-Base interactions energy: -463.363 where: short stacking energy: -216.182 Base-Backbone interact. energy: 0.596 local terms energy: -234.683741 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -76.637 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -648.828811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.828811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.828811 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -200.975 Base-Backbone interact. energy: -0.362 local terms energy: -245.469512 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -68.955 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -499.038044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038044 (E_RNA) where: Base-Base interactions energy: -321.078 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.718 local terms energy: -177.242231 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -36.518 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -458.385363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.385363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.385363 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.174 local terms energy: -178.507538 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -31.805 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -468.045796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.045796 (E_RNA) where: Base-Base interactions energy: -279.708 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.421 local terms energy: -187.916829 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -39.195 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -446.798969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.798969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.798969 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.562 local terms energy: -168.850434 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -29.408 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -289.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.191781 (E_RNA) where: Base-Base interactions energy: -146.826 where: short stacking energy: -71.086 Base-Backbone interact. energy: 1.073 local terms energy: -143.438826 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -2.875 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -201.191796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.191796 (E_RNA) where: Base-Base interactions energy: -90.592 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.161 local terms energy: -110.439310 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: 3.812 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -182.080308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.080308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.080308 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -50.569 Base-Backbone interact. energy: 0.214 local terms energy: -127.507434 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: 0.946 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -686.427726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.427726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.427726 (E_RNA) where: Base-Base interactions energy: -453.959 where: short stacking energy: -219.379 Base-Backbone interact. energy: -0.456 local terms energy: -232.012288 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -67.541 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -686.972636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.972636 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -208.595 Base-Backbone interact. energy: 0.049 local terms energy: -241.500908 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -67.345 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -633.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.314914 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -198.422 Base-Backbone interact. energy: -0.523 local terms energy: -229.659726 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -61.572 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -512.339554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339554 (E_RNA) where: Base-Base interactions energy: -305.043 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.480 local terms energy: -206.816609 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -40.605 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -452.317338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.317338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317338 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.139 local terms energy: -189.147803 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -41.160 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -467.679017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.679017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.679017 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.299 local terms energy: -195.284662 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -42.282 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -433.152609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152609 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -125.511 Base-Backbone interact. energy: 3.466 local terms energy: -177.885781 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -35.741 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -309.678195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.678195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.678195 (E_RNA) where: Base-Base interactions energy: -167.246 where: short stacking energy: -84.834 Base-Backbone interact. energy: -1.331 local terms energy: -141.100975 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -7.185 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -192.837495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.837495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.837495 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -52.139 Base-Backbone interact. energy: 0.901 local terms energy: -131.474126 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: 0.982 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -186.125342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.125342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.125342 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -45.236 Base-Backbone interact. energy: 1.332 local terms energy: -124.437660 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 11.617 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -709.560820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.560820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.560820 (E_RNA) where: Base-Base interactions energy: -471.613 where: short stacking energy: -215.526 Base-Backbone interact. energy: -0.744 local terms energy: -237.203396 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -69.076 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -667.141965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.141965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.141965 (E_RNA) where: Base-Base interactions energy: -451.016 where: short stacking energy: -194.462 Base-Backbone interact. energy: -1.326 local terms energy: -214.799858 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -56.587 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -597.727287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.727287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727287 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.169 local terms energy: -220.431421 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -55.713 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -532.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263677 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -183.537 Base-Backbone interact. energy: -0.524 local terms energy: -195.777919 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -52.328 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -470.210661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.210661 (E_RNA) where: Base-Base interactions energy: -293.974 where: short stacking energy: -147.470 Base-Backbone interact. energy: -1.187 local terms energy: -175.049291 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -40.468 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: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -451.259470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.259470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.259470 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.103 local terms energy: -205.244160 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -41.211 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -455.984739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.984739 (E_RNA) where: Base-Base interactions energy: -272.197 where: short stacking energy: -129.070 Base-Backbone interact. energy: -1.386 local terms energy: -182.401839 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -35.355 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -327.802005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.802005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.802005 (E_RNA) where: Base-Base interactions energy: -175.587 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.112 local terms energy: -152.102643 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -5.543 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -223.260958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.260958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.260958 (E_RNA) where: Base-Base interactions energy: -82.652 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.498 local terms energy: -140.110943 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -8.557 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -191.263524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.263524 (E_RNA) where: Base-Base interactions energy: -75.674 where: short stacking energy: -62.884 Base-Backbone interact. energy: 0.961 local terms energy: -116.551137 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -0.939 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -681.570566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.570566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.570566 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -193.234 Base-Backbone interact. energy: 0.806 local terms energy: -236.403953 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -57.113 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -708.022443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.022443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.022443 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -200.975 Base-Backbone interact. energy: -1.230 local terms energy: -251.465696 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -68.653 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -620.032488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.032488 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -185.316 Base-Backbone interact. energy: -0.616 local terms energy: -233.310817 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -61.774 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323308 (E_RNA) where: Base-Base interactions energy: -359.643 where: short stacking energy: -182.912 Base-Backbone interact. energy: 3.337 local terms energy: -191.017844 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -46.628 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -450.159946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.159946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.159946 (E_RNA) where: Base-Base interactions energy: -261.256 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.421 local terms energy: -188.482824 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -43.064 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -444.903229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.903229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.903229 (E_RNA) where: Base-Base interactions energy: -252.880 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.994 local terms energy: -193.017143 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -34.478 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -392.210909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210909 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.486 local terms energy: -166.226749 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -22.272 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -366.269121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.269121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.269121 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.665 local terms energy: -156.917798 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -17.788 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -205.946462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.946462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.946462 (E_RNA) where: Base-Base interactions energy: -78.894 where: short stacking energy: -76.153 Base-Backbone interact. energy: -0.153 local terms energy: -126.899425 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -7.722 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -174.318921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.318921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.318921 (E_RNA) where: Base-Base interactions energy: -62.837 where: short stacking energy: -41.994 Base-Backbone interact. energy: 0.164 local terms energy: -111.645807 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: 6.038 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -716.427737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.427737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.427737 (E_RNA) where: Base-Base interactions energy: -476.492 where: short stacking energy: -227.513 Base-Backbone interact. energy: -0.545 local terms energy: -239.390424 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -70.317 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -700.548576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.548576 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -211.779 Base-Backbone interact. energy: -0.090 local terms energy: -245.662075 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -65.153 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -607.034411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034411 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -213.764 Base-Backbone interact. energy: 0.449 local terms energy: -227.309426 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -66.102 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -580.448191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448191 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -180.982 Base-Backbone interact. energy: 1.928 local terms energy: -211.312249 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -55.741 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -442.843018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.843018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.843018 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -129.082 Base-Backbone interact. energy: -1.137 local terms energy: -199.825018 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -27.783 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -415.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081037 (E_RNA) where: Base-Base interactions energy: -237.439 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.452 local terms energy: -177.190085 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -25.886 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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -385.621009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.621009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621009 (E_RNA) where: Base-Base interactions energy: -214.732 where: short stacking energy: -107.643 Base-Backbone interact. energy: -1.102 local terms energy: -169.786647 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -20.698 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -346.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.194444 (E_RNA) where: Base-Base interactions energy: -178.465 where: short stacking energy: -86.052 Base-Backbone interact. energy: 0.220 local terms energy: -167.949514 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -18.143 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -205.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085146 (E_RNA) where: Base-Base interactions energy: -86.322 where: short stacking energy: -68.304 Base-Backbone interact. energy: 0.941 local terms energy: -119.703580 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: 4.311 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -184.489896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.489896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.489896 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.201 local terms energy: -124.963897 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: 11.722 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: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -723.741513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.741513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.741513 (E_RNA) where: Base-Base interactions energy: -487.333 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.488 local terms energy: -235.921033 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -70.262 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -684.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.660764 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -206.356 Base-Backbone interact. energy: -1.415 local terms energy: -241.106721 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -66.627 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -605.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243335 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -196.649 Base-Backbone interact. energy: -0.694 local terms energy: -227.037158 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -65.194 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.702474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702474 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -179.418 Base-Backbone interact. energy: -0.350 local terms energy: -218.879364 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -47.803 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -496.562764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.562764 (E_RNA) where: Base-Base interactions energy: -325.037 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.389 local terms energy: -171.137376 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.916 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -433.712628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.712628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.712628 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -125.966 Base-Backbone interact. energy: 2.062 local terms energy: -178.366006 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -27.793 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -373.862264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862264 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.937 local terms energy: -156.423034 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -21.545 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -357.872165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.872165 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -109.346 Base-Backbone interact. energy: -1.147 local terms energy: -148.985949 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -16.354 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -178.661970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661970 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -45.348 Base-Backbone interact. energy: -2.075 local terms energy: -121.855835 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: 11.307 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -196.665292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.665292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.665292 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -48.577 Base-Backbone interact. energy: -0.304 local terms energy: -133.259772 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: 3.255 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -717.884390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.884390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.884390 (E_RNA) where: Base-Base interactions energy: -471.091 where: short stacking energy: -219.222 Base-Backbone interact. energy: -0.625 local terms energy: -246.167937 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -75.655 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -688.011013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.011013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.011013 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -190.874 Base-Backbone interact. energy: -0.896 local terms energy: -241.292909 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -64.141 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -622.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.920721 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -210.279 Base-Backbone interact. energy: 0.479 local terms energy: -229.860799 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -66.537 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -583.474508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474508 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.643 local terms energy: -227.575913 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -54.697 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -516.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594908 (E_RNA) where: Base-Base interactions energy: -313.531 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.052 local terms energy: -203.011641 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -41.220 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -396.412311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.412311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.412311 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.714 local terms energy: -164.673524 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -20.103 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -406.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.405484 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -132.324 Base-Backbone interact. energy: 0.732 local terms energy: -172.425453 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -31.715 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -296.303860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.303860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.303860 (E_RNA) where: Base-Base interactions energy: -152.044 where: short stacking energy: -77.200 Base-Backbone interact. energy: -0.255 local terms energy: -144.004758 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -4.015 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: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -210.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.705469 (E_RNA) where: Base-Base interactions energy: -86.546 where: short stacking energy: -61.695 Base-Backbone interact. energy: 0.012 local terms energy: -124.171080 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: 3.043 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -188.622669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.622669 (E_RNA) where: Base-Base interactions energy: -77.696 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.482 local terms energy: -110.444678 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: 5.551 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -724.960331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.960331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.960331 (E_RNA) where: Base-Base interactions energy: -475.248 where: short stacking energy: -218.684 Base-Backbone interact. energy: -0.405 local terms energy: -249.307527 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -71.270 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -690.915099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.915099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.915099 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -198.683 Base-Backbone interact. energy: -1.037 local terms energy: -245.012174 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -62.288 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -597.071056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.071056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071056 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -183.180 Base-Backbone interact. energy: -0.161 local terms energy: -228.214206 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -58.656 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -535.300318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300318 (E_RNA) where: Base-Base interactions energy: -329.429 where: short stacking energy: -184.831 Base-Backbone interact. energy: -0.292 local terms energy: -205.578486 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -54.724 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -494.965992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.965992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965992 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.432 local terms energy: -185.874817 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -40.434 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -419.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.680542 (E_RNA) where: Base-Base interactions energy: -247.270 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.383 local terms energy: -172.028164 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -34.822 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -417.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.488056 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -123.065 Base-Backbone interact. energy: 1.290 local terms energy: -146.754227 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -17.661 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -326.522065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.522065 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -95.646 Base-Backbone interact. energy: -1.548 local terms energy: -164.987056 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -25.799 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -194.962149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.962149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.962149 (E_RNA) where: Base-Base interactions energy: -63.853 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.492 local terms energy: -130.617706 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -2.505 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -189.135827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.135827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.135827 (E_RNA) where: Base-Base interactions energy: -76.426 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.855 local terms energy: -111.854576 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: 3.211 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -722.305200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.305200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.305200 (E_RNA) where: Base-Base interactions energy: -460.894 where: short stacking energy: -217.779 Base-Backbone interact. energy: -0.365 local terms energy: -261.047087 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -71.428 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -679.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.043346 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -202.238 Base-Backbone interact. energy: -0.538 local terms energy: -230.452988 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -59.280 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134953 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -177.327 Base-Backbone interact. energy: 0.215 local terms energy: -230.420689 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -61.649 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -519.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.819586 (E_RNA) where: Base-Base interactions energy: -308.003 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.630 local terms energy: -211.186457 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -41.726 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -528.164583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.164583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164583 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.157 local terms energy: -200.121276 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -41.880 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -436.597392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.597392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.597392 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -114.341 Base-Backbone interact. energy: 2.087 local terms energy: -152.560649 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -16.769 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -419.052302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.052302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.052302 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -126.014 Base-Backbone interact. energy: 0.195 local terms energy: -171.923653 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -34.640 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -311.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.764838 (E_RNA) where: Base-Base interactions energy: -160.027 where: short stacking energy: -68.738 Base-Backbone interact. energy: -1.162 local terms energy: -150.576306 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -25.359 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -193.761697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.761697 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -46.329 Base-Backbone interact. energy: -0.997 local terms energy: -118.459880 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: 8.231 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -200.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.618437 (E_RNA) where: Base-Base interactions energy: -68.592 where: short stacking energy: -59.399 Base-Backbone interact. energy: 0.536 local terms energy: -132.562428 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -3.800 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -714.662857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.662857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.662857 (E_RNA) where: Base-Base interactions energy: -462.480 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.505 local terms energy: -251.677726 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -73.392 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -680.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128829 (E_RNA) where: Base-Base interactions energy: -447.895 where: short stacking energy: -195.902 Base-Backbone interact. energy: 0.346 local terms energy: -232.579964 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -59.080 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -604.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079235 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -194.748 Base-Backbone interact. energy: -0.310 local terms energy: -237.998978 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -63.725 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -518.149353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149353 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.499 local terms energy: -211.267249 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -41.064 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -507.089783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089783 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.145 local terms energy: -210.261534 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.281 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -473.873583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873583 (E_RNA) where: Base-Base interactions energy: -276.985 where: short stacking energy: -131.894 Base-Backbone interact. energy: 1.160 local terms energy: -198.048824 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -33.125 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -312.950994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.950994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.950994 (E_RNA) where: Base-Base interactions energy: -155.070 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.747 local terms energy: -157.134592 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -17.260 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -414.619986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.619986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.619986 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -122.100 Base-Backbone interact. energy: 0.800 local terms energy: -169.864920 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -32.223 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -189.925442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.925442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.925442 (E_RNA) where: Base-Base interactions energy: -70.432 where: short stacking energy: -57.690 Base-Backbone interact. energy: 1.785 local terms energy: -121.278476 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: 2.143 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -191.762629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.762629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.762629 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -55.724 Base-Backbone interact. energy: -1.217 local terms energy: -119.751929 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: 11.496 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -714.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.039375 (E_RNA) where: Base-Base interactions energy: -463.327 where: short stacking energy: -214.669 Base-Backbone interact. energy: 0.343 local terms energy: -251.055452 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -70.538 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -685.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.445215 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -187.810 Base-Backbone interact. energy: -0.615 local terms energy: -236.136418 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -56.678 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.296720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296720 (E_RNA) where: Base-Base interactions energy: -366.635 where: short stacking energy: -190.341 Base-Backbone interact. energy: -0.187 local terms energy: -225.474394 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -62.962 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -539.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308079 (E_RNA) where: Base-Base interactions energy: -344.280 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.778 local terms energy: -194.250571 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -42.304 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -479.678872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.678872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.678872 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -117.942 Base-Backbone interact. energy: -1.081 local terms energy: -191.554492 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -25.453 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -431.093038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.093038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.093038 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.563 local terms energy: -176.151584 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -33.026 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -309.083591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.083591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.083591 (E_RNA) where: Base-Base interactions energy: -161.143 where: short stacking energy: -90.089 Base-Backbone interact. energy: 0.002 local terms energy: -147.942419 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.201 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -412.773888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.773888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.773888 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -124.258 Base-Backbone interact. energy: -1.095 local terms energy: -155.513308 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -30.473 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -193.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.642798 (E_RNA) where: Base-Base interactions energy: -74.005 where: short stacking energy: -56.832 Base-Backbone interact. energy: 1.218 local terms energy: -120.855470 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: 3.061 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -180.092625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.092625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.092625 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -32.115 Base-Backbone interact. energy: 2.144 local terms energy: -132.430936 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 3.801 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -712.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.483867 (E_RNA) where: Base-Base interactions energy: -480.288 where: short stacking energy: -217.446 Base-Backbone interact. energy: -1.772 local terms energy: -230.423522 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -64.495 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -695.171298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.171298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.171298 (E_RNA) where: Base-Base interactions energy: -458.865 where: short stacking energy: -226.128 Base-Backbone interact. energy: -0.335 local terms energy: -235.970568 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -70.189 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.547925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547925 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.711 local terms energy: -214.096023 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -55.364 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -497.110278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.110278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110278 (E_RNA) where: Base-Base interactions energy: -282.001 where: short stacking energy: -157.192 Base-Backbone interact. energy: 0.942 local terms energy: -216.051279 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -46.311 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: 156 Temperature: 1.100000 Total energy: -515.524295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.524295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524295 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -165.129 Base-Backbone interact. energy: -2.248 local terms energy: -198.351834 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -51.356 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -483.156534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156534 (E_RNA) where: Base-Base interactions energy: -294.544 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.577 local terms energy: -188.035355 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -37.574 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -404.532399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.532399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.532399 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.478 local terms energy: -172.575228 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -30.433 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -273.933478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.933478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.933478 (E_RNA) where: Base-Base interactions energy: -137.286 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.522 local terms energy: -136.125790 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -0.029 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -208.178602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.178602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.178602 (E_RNA) where: Base-Base interactions energy: -63.351 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.872 local terms energy: -143.955686 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -3.996 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -181.817538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.817538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.817538 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.601 local terms energy: -128.812920 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: 7.823 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -709.721434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.721434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.721434 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -213.940 Base-Backbone interact. energy: -0.726 local terms energy: -234.311727 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -70.210 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -717.894101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894101 (E_RNA) where: Base-Base interactions energy: -475.733 where: short stacking energy: -215.106 Base-Backbone interact. energy: -0.561 local terms energy: -241.599965 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -69.210 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -586.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334193 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -184.002 Base-Backbone interact. energy: 1.358 local terms energy: -216.485535 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -63.081 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: 157 Temperature: 1.050000 Total energy: -554.864442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864442 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -179.799 Base-Backbone interact. energy: -0.080 local terms energy: -218.826139 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -55.461 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -490.978552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.978552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.978552 (E_RNA) where: Base-Base interactions energy: -294.945 where: short stacking energy: -151.130 Base-Backbone interact. energy: 2.238 local terms energy: -198.271099 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -39.887 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -442.785710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.785710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.785710 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -128.182 Base-Backbone interact. energy: -2.153 local terms energy: -175.642631 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -28.833 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -395.655765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.655765 (E_RNA) where: Base-Base interactions energy: -232.610 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.176 local terms energy: -162.869573 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -30.913 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -215.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770449 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -56.105 Base-Backbone interact. energy: 1.008 local terms energy: -153.883474 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -2.805 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -208.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.055124 (E_RNA) where: Base-Base interactions energy: -79.673 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.904 local terms energy: -127.478269 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -5.417 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -181.554481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554481 (E_RNA) where: Base-Base interactions energy: -61.942 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.458 local terms energy: -119.154663 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: 11.667 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -720.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.740913 (E_RNA) where: Base-Base interactions energy: -459.709 where: short stacking energy: -227.480 Base-Backbone interact. energy: -0.666 local terms energy: -260.365222 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -76.575 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -666.842552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.842552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.842552 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.698 local terms energy: -234.789088 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -54.757 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -602.853013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.853013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853013 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -184.732 Base-Backbone interact. energy: -0.144 local terms energy: -232.224873 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -63.745 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -566.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314291 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.273 local terms energy: -213.020839 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -59.714 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -505.808180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808180 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.359 local terms energy: -192.623115 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -47.091 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -396.816764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816764 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -98.965 Base-Backbone interact. energy: -1.448 local terms energy: -169.551758 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -15.420 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -420.782134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.782134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.782134 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -126.781 Base-Backbone interact. energy: -1.298 local terms energy: -184.304627 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 1.250000 Total energy: -222.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.707094 (E_RNA) where: Base-Base interactions energy: -98.258 where: short stacking energy: -65.209 Base-Backbone interact. energy: 1.067 local terms energy: -125.516461 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -7.436 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -204.850564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.850564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.850564 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -84.042 Base-Backbone interact. energy: -1.197 local terms energy: -112.387316 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: 3.400 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -205.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.525222 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.929 local terms energy: -132.763372 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -3.213 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -713.512748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.512748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.512748 (E_RNA) where: Base-Base interactions energy: -473.013 where: short stacking energy: -210.920 Base-Backbone interact. energy: -0.424 local terms energy: -240.076089 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -66.818 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -657.007286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.007286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.007286 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -201.064 Base-Backbone interact. energy: -0.805 local terms energy: -229.537383 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -58.385 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.391830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391830 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -187.855 Base-Backbone interact. energy: -0.118 local terms energy: -211.156193 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -57.638 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.280384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280384 (E_RNA) where: Base-Base interactions energy: -349.756 where: short stacking energy: -179.304 Base-Backbone interact. energy: 0.556 local terms energy: -221.080792 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -54.857 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -485.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229450 (E_RNA) where: Base-Base interactions energy: -292.658 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.848 local terms energy: -191.722967 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -40.249 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -428.841654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841654 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.870 local terms energy: -185.537258 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -37.393 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -361.723044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723044 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.601 local terms energy: -161.364791 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -23.387 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -225.256519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.256519 (E_RNA) where: Base-Base interactions energy: -87.342 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.999 local terms energy: -136.915574 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -4.610 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -195.939853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.939853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.939853 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -62.110 Base-Backbone interact. energy: 1.095 local terms energy: -125.086071 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: 9.105 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -194.895021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.895021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.895021 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -56.017 Base-Backbone interact. energy: 2.793 local terms energy: -127.302650 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -3.703 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -720.514071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.514071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.514071 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -228.887 Base-Backbone interact. energy: -0.349 local terms energy: -246.048901 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -73.623 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -660.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.783652 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -189.744 Base-Backbone interact. energy: 0.205 local terms energy: -236.046203 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -63.447 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379390 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -189.240 Base-Backbone interact. energy: -0.289 local terms energy: -229.857281 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -31.545 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -587.412060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412060 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -197.801 Base-Backbone interact. energy: 1.169 local terms energy: -210.355021 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -58.476 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -497.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809782 (E_RNA) where: Base-Base interactions energy: -301.600 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.381 local terms energy: -195.828404 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -47.082 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -457.608107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.608107 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -150.670 Base-Backbone interact. energy: 2.017 local terms energy: -198.659594 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -44.373 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -353.941584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.941584 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -103.660 Base-Backbone interact. energy: -2.077 local terms energy: -148.309268 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -223.969287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.969287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.969287 (E_RNA) where: Base-Base interactions energy: -86.168 where: short stacking energy: -73.963 Base-Backbone interact. energy: -0.441 local terms energy: -137.360965 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -7.051 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -207.112508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.112508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.112508 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -57.323 Base-Backbone interact. energy: -0.097 local terms energy: -127.786143 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: 8.320 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -181.752229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.752229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.752229 (E_RNA) where: Base-Base interactions energy: -49.261 where: short stacking energy: -48.249 Base-Backbone interact. energy: 0.229 local terms energy: -132.719639 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: 3.602 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -718.818416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.818416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.818416 (E_RNA) where: Base-Base interactions energy: -468.091 where: short stacking energy: -221.137 Base-Backbone interact. energy: -0.128 local terms energy: -250.599254 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -70.524 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -666.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.486858 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -213.268 Base-Backbone interact. energy: 1.334 local terms energy: -232.712703 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -59.455 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.159428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159428 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -178.831 Base-Backbone interact. energy: -1.001 local terms energy: -224.902153 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -60.203 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -587.903242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903242 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -192.423 Base-Backbone interact. energy: 0.795 local terms energy: -233.624949 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -64.510 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -484.315445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315445 (E_RNA) where: Base-Base interactions energy: -284.953 where: short stacking energy: -153.971 Base-Backbone interact. energy: 2.848 local terms energy: -202.210457 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -46.964 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -429.993171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.993171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.993171 (E_RNA) where: Base-Base interactions energy: -241.595 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.302 local terms energy: -187.095864 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -32.661 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -341.276669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.276669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276669 (E_RNA) where: Base-Base interactions energy: -186.356 where: short stacking energy: -94.944 Base-Backbone interact. energy: 2.195 local terms energy: -157.115032 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -23.085 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -229.508726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.508726 (E_RNA) where: Base-Base interactions energy: -76.277 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.345 local terms energy: -152.886413 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -6.064 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -189.650044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.650044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.650044 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -56.421 Base-Backbone interact. energy: -1.217 local terms energy: -132.012658 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -5.432 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -183.742601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.742601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.742601 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.677 local terms energy: -122.752790 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: 7.936 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -719.085122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.085122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.085122 (E_RNA) where: Base-Base interactions energy: -461.801 where: short stacking energy: -211.282 Base-Backbone interact. energy: -1.075 local terms energy: -256.208953 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -68.119 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -660.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.144015 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -197.924 Base-Backbone interact. energy: -0.392 local terms energy: -235.779247 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -61.456 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -588.173122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.173122 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -190.905 Base-Backbone interact. energy: 0.700 local terms energy: -206.068757 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -52.694 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -564.694451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694451 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -188.784 Base-Backbone interact. energy: -0.624 local terms energy: -211.352955 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -55.551 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -475.209856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.209856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209856 (E_RNA) where: Base-Base interactions energy: -300.894 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.793 local terms energy: -173.522178 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -45.224 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -464.989672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989672 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -145.526 Base-Backbone interact. energy: 1.095 local terms energy: -191.539063 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -43.015 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -360.127312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.127312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.127312 (E_RNA) where: Base-Base interactions energy: -191.999 where: short stacking energy: -110.379 Base-Backbone interact. energy: 0.395 local terms energy: -168.522870 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -27.304 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -218.446260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446260 (E_RNA) where: Base-Base interactions energy: -86.597 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.410 local terms energy: -131.439365 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -5.597 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -210.902244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.902244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.902244 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.841 local terms energy: -138.997678 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -7.067 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -174.375862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.375862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.375862 (E_RNA) where: Base-Base interactions energy: -60.220 where: short stacking energy: -54.536 Base-Backbone interact. energy: -1.879 local terms energy: -112.277436 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: 9.794 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -711.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.422761 (E_RNA) where: Base-Base interactions energy: -466.177 where: short stacking energy: -230.375 Base-Backbone interact. energy: 0.319 local terms energy: -245.564990 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -72.534 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -671.488769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.488769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.488769 (E_RNA) where: Base-Base interactions energy: -451.607 where: short stacking energy: -190.235 Base-Backbone interact. energy: -1.850 local terms energy: -218.032085 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -61.572 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -585.628080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628080 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -179.984 Base-Backbone interact. energy: 0.533 local terms energy: -219.550162 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -49.785 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -581.538717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538717 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.137 local terms energy: -218.364250 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -53.673 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -499.552104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.552104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.552104 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.252 local terms energy: -213.986763 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -46.228 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -426.275897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.275897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275897 (E_RNA) where: Base-Base interactions energy: -239.286 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.844 local terms energy: -185.145454 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -27.438 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -369.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.261622 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.233 local terms energy: -161.525778 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -24.470 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -200.840781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.840781 (E_RNA) where: Base-Base interactions energy: -58.128 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.288 local terms energy: -142.424733 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -204.521806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.521806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.521806 (E_RNA) where: Base-Base interactions energy: -71.355 where: short stacking energy: -42.639 Base-Backbone interact. energy: 2.910 local terms energy: -136.076163 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: 2.622 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -179.961654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.961654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.961654 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -51.758 Base-Backbone interact. energy: 0.571 local terms energy: -128.564559 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -0.121 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -734.065505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.065505 (E_RNA) where: Base-Base interactions energy: -490.686 where: short stacking energy: -227.016 Base-Backbone interact. energy: -0.202 local terms energy: -243.177528 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -71.049 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -682.355065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.355065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.355065 (E_RNA) where: Base-Base interactions energy: -446.573 where: short stacking energy: -206.382 Base-Backbone interact. energy: 0.584 local terms energy: -236.365892 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -63.720 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.010789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010789 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -184.890 Base-Backbone interact. energy: -0.700 local terms energy: -225.729478 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -61.373 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -553.587924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587924 (E_RNA) where: Base-Base interactions energy: -335.233 where: short stacking energy: -179.115 Base-Backbone interact. energy: 2.316 local terms energy: -220.671153 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.072 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -478.723932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.723932 (E_RNA) where: Base-Base interactions energy: -279.920 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.270 local terms energy: -198.533483 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -42.240 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -461.642366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.642366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642366 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.233 local terms energy: -181.699565 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -37.174 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -366.634102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.634102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.634102 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -107.707 Base-Backbone interact. energy: 0.817 local terms energy: -167.379646 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -22.325 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -212.164625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164625 (E_RNA) where: Base-Base interactions energy: -71.217 where: short stacking energy: -58.796 Base-Backbone interact. energy: 0.076 local terms energy: -141.023688 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -6.582 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -203.381302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.381302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.381302 (E_RNA) where: Base-Base interactions energy: -89.855 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.748 local terms energy: -112.779000 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 0.294 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -182.151061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.151061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.151061 (E_RNA) where: Base-Base interactions energy: -48.350 where: short stacking energy: -40.389 Base-Backbone interact. energy: -0.710 local terms energy: -133.091111 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: 1.188 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -731.752921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.752921 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -218.583 Base-Backbone interact. energy: -0.968 local terms energy: -240.616026 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -63.521 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -669.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.332273 (E_RNA) where: Base-Base interactions energy: -451.647 where: short stacking energy: -200.152 Base-Backbone interact. energy: 1.302 local terms energy: -218.986914 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -59.441 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.328838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328838 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -195.439 Base-Backbone interact. energy: -0.119 local terms energy: -224.731335 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -57.859 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: 165 Temperature: 1.050000 Total energy: -608.387943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387943 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -198.699 Base-Backbone interact. energy: -0.011 local terms energy: -238.845532 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -64.565 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: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -463.532973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532973 (E_RNA) where: Base-Base interactions energy: -289.578 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.368 local terms energy: -173.587008 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -35.304 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -459.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.917171 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.895 local terms energy: -182.780583 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -41.235 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -319.351323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.351323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.351323 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.236 local terms energy: -145.189910 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -10.341 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -201.383223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.383223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.383223 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -55.766 Base-Backbone interact. energy: -1.393 local terms energy: -129.083763 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: 1.989 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -185.316417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.316417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.316417 (E_RNA) where: Base-Base interactions energy: -61.623 where: short stacking energy: -40.404 Base-Backbone interact. energy: 1.023 local terms energy: -124.716231 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: 13.399 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -188.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589876 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.359 local terms energy: -134.524249 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -3.293 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -734.460235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.460235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.460235 (E_RNA) where: Base-Base interactions energy: -486.191 where: short stacking energy: -217.789 Base-Backbone interact. energy: -0.659 local terms energy: -247.610802 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -69.413 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -673.525658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.525658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.525658 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -206.932 Base-Backbone interact. energy: 1.997 local terms energy: -244.258310 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -65.386 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -603.559940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559940 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -195.471 Base-Backbone interact. energy: -0.053 local terms energy: -226.725986 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -64.514 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: 166 Temperature: 1.050000 Total energy: -594.047564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047564 (E_RNA) where: Base-Base interactions energy: -366.220 where: short stacking energy: -187.843 Base-Backbone interact. energy: -0.153 local terms energy: -227.675087 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -59.264 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -469.156208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.156208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156208 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -141.204 Base-Backbone interact. energy: 1.418 local terms energy: -207.531427 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -41.198 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -435.177040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.177040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.177040 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.344 local terms energy: -184.197160 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -34.802 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -345.645729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.645729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.645729 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -94.552 Base-Backbone interact. energy: 0.218 local terms energy: -157.490737 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -14.903 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -220.086645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.086645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.086645 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -62.451 Base-Backbone interact. energy: 1.078 local terms energy: -153.676533 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -6.149 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -208.695373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.695373 (E_RNA) where: Base-Base interactions energy: -79.388 where: short stacking energy: -67.403 Base-Backbone interact. energy: 1.534 local terms energy: -130.841857 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 0.814 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -192.099232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.099232 (E_RNA) where: Base-Base interactions energy: -73.792 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.841 local terms energy: -117.466204 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: 9.852 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: 167 Temperature: 0.900000 Total energy: -758.668518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.668518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.668518 (E_RNA) where: Base-Base interactions energy: -508.662 where: short stacking energy: -227.155 Base-Backbone interact. energy: 0.646 local terms energy: -250.652901 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -68.797 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -655.752341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.752341 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.574 local terms energy: -216.632581 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -55.047 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -590.618350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618350 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -192.231 Base-Backbone interact. energy: 2.626 local terms energy: -216.969284 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -29.002 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -581.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724631 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -184.028 Base-Backbone interact. energy: -0.305 local terms energy: -223.159727 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -59.494 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -465.665013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665013 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.308 local terms energy: -210.785058 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -45.752 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -422.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.713053 (E_RNA) where: Base-Base interactions energy: -245.252 where: short stacking energy: -141.950 Base-Backbone interact. energy: 1.674 local terms energy: -179.134864 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -23.310 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: 167 Temperature: 1.200000 Total energy: -346.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807152 (E_RNA) where: Base-Base interactions energy: -183.685 where: short stacking energy: -103.500 Base-Backbone interact. energy: -1.065 local terms energy: -162.057363 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -17.606 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -222.978858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.978858 (E_RNA) where: Base-Base interactions energy: -72.493 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.342 local terms energy: -150.144075 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: 4.126 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -199.433115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.433115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.433115 (E_RNA) where: Base-Base interactions energy: -57.633 where: short stacking energy: -55.278 Base-Backbone interact. energy: 0.460 local terms energy: -142.260888 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -4.735 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -189.356867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.356867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.356867 (E_RNA) where: Base-Base interactions energy: -69.703 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.362 local terms energy: -119.291691 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: 5.416 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -754.541592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.541592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.541592 (E_RNA) where: Base-Base interactions energy: -514.000 where: short stacking energy: -231.080 Base-Backbone interact. energy: -0.451 local terms energy: -240.090809 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -69.899 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: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -663.718452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.718452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.718452 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.241 local terms energy: -247.105732 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -64.002 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.795920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795920 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -195.903 Base-Backbone interact. energy: -0.333 local terms energy: -210.686330 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -63.384 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.704720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.704720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704720 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -197.363 Base-Backbone interact. energy: -1.879 local terms energy: -229.946348 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -59.975 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -483.286821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.286821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286821 (E_RNA) where: Base-Base interactions energy: -283.852 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.234 local terms energy: -199.200357 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -42.024 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -415.004200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.004200 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.480 local terms energy: -170.553081 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -30.612 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -373.645072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.645072 (E_RNA) where: Base-Base interactions energy: -199.660 where: short stacking energy: -114.150 Base-Backbone interact. energy: 0.015 local terms energy: -173.999958 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -20.578 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -202.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.320269 (E_RNA) where: Base-Base interactions energy: -74.769 where: short stacking energy: -62.649 Base-Backbone interact. energy: 0.181 local terms energy: -127.732421 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -2.898 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -218.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.142490 (E_RNA) where: Base-Base interactions energy: -92.887 where: short stacking energy: -60.080 Base-Backbone interact. energy: 0.004 local terms energy: -125.259807 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: 4.658 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -187.513824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.513824 (E_RNA) where: Base-Base interactions energy: -56.200 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.428 local terms energy: -130.885709 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: 0.464 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -753.339910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.339910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.339910 (E_RNA) where: Base-Base interactions energy: -506.953 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.217 local terms energy: -246.170804 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -69.847 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -654.754382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.754382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.754382 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -200.631 Base-Backbone interact. energy: -0.465 local terms energy: -231.913174 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -56.663 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -577.544252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544252 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.921 local terms energy: -218.480107 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -56.642 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -571.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472354 (E_RNA) where: Base-Base interactions energy: -343.630 where: short stacking energy: -185.273 Base-Backbone interact. energy: 0.477 local terms energy: -228.319449 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -56.866 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -491.188454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.188454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188454 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.050 local terms energy: -207.151433 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -57.131 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -453.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.559495 (E_RNA) where: Base-Base interactions energy: -268.022 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.842 local terms energy: -184.696437 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -39.918 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -341.951141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.951141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951141 (E_RNA) where: Base-Base interactions energy: -182.564 where: short stacking energy: -79.734 Base-Backbone interact. energy: 3.219 local terms energy: -162.606718 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -13.307 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -208.053969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.053969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.053969 (E_RNA) where: Base-Base interactions energy: -63.680 where: short stacking energy: -46.816 Base-Backbone interact. energy: 2.892 local terms energy: -147.266897 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -1.800 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -196.607099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.607099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.607099 (E_RNA) where: Base-Base interactions energy: -52.606 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.380 local terms energy: -143.621206 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: 0.798 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -184.435866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.435866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435866 (E_RNA) where: Base-Base interactions energy: -66.788 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.806 local terms energy: -116.841319 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: 14.704 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -759.984980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.984980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.984980 (E_RNA) where: Base-Base interactions energy: -491.133 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.867 local terms energy: -267.984932 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -77.780 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -663.271745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.271745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.271745 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -197.151 Base-Backbone interact. energy: -1.032 local terms energy: -234.394376 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -63.085 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -600.924660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924660 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -200.375 Base-Backbone interact. energy: -0.165 local terms energy: -224.097398 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -51.550 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.956932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956932 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -186.595 Base-Backbone interact. energy: 0.912 local terms energy: -211.490875 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -50.800 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -488.454050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454050 (E_RNA) where: Base-Base interactions energy: -284.011 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.247 local terms energy: -204.196027 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -46.891 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -443.765437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.765437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765437 (E_RNA) where: Base-Base interactions energy: -242.421 where: short stacking energy: -121.124 Base-Backbone interact. energy: 0.353 local terms energy: -201.697890 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -28.436 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -361.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.702480 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.181 local terms energy: -172.249753 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -25.707 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -231.565345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.565345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.565345 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.607 local terms energy: -130.640053 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.967 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -204.906345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.906345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.906345 (E_RNA) where: Base-Base interactions energy: -70.627 where: short stacking energy: -69.796 Base-Backbone interact. energy: 1.741 local terms energy: -136.020587 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.508 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -234.064709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.064709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.064709 (E_RNA) where: Base-Base interactions energy: -97.541 where: short stacking energy: -53.973 Base-Backbone interact. energy: -1.697 local terms energy: -134.826785 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 0.968 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -766.099622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.099622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.099622 (E_RNA) where: Base-Base interactions energy: -497.712 where: short stacking energy: -229.917 Base-Backbone interact. energy: 0.405 local terms energy: -268.792660 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -83.631 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -649.912559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.912559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.912559 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -197.000 Base-Backbone interact. energy: -0.017 local terms energy: -233.781225 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -66.236 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -605.390010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390010 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -201.931 Base-Backbone interact. energy: -0.549 local terms energy: -231.284994 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -67.501 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -555.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211153 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.454 local terms energy: -204.751936 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -43.456 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -505.060276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.060276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060276 (E_RNA) where: Base-Base interactions energy: -314.425 where: short stacking energy: -150.611 Base-Backbone interact. energy: 0.643 local terms energy: -191.278437 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -39.843 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -412.533874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.533874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.533874 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.256 local terms energy: -188.246261 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -21.148 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: 171 Temperature: 1.200000 Total energy: -430.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.464751 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.497 local terms energy: -171.578355 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -39.273 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -217.050030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.050030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.050030 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.331 local terms energy: -144.672721 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -6.829 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -204.709038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.709038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.709038 (E_RNA) where: Base-Base interactions energy: -75.033 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.894 local terms energy: -128.781129 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -11.230 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -234.644965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.644965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.644965 (E_RNA) where: Base-Base interactions energy: -100.975 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.562 local terms energy: -133.107897 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: 1.929 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: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -778.038695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.038695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.038695 (E_RNA) where: Base-Base interactions energy: -522.659 where: short stacking energy: -234.763 Base-Backbone interact. energy: -0.218 local terms energy: -255.161680 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -71.499 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -647.434291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.434291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.434291 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -203.312 Base-Backbone interact. energy: -0.627 local terms energy: -220.027901 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -61.638 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -628.900341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.900341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.900341 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -217.697 Base-Backbone interact. energy: -0.065 local terms energy: -246.855733 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -71.323 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: 172 Temperature: 1.050000 Total energy: -587.338568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338568 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.191 local terms energy: -212.557837 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -60.240 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -467.065737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.065737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065737 (E_RNA) where: Base-Base interactions energy: -282.003 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.749 local terms energy: -184.313205 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -42.990 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -411.219459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.219459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.219459 (E_RNA) where: Base-Base interactions energy: -232.845 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.359 local terms energy: -178.015853 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -25.500 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -430.319045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.319045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.319045 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -131.358 Base-Backbone interact. energy: 2.073 local terms energy: -183.948166 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -39.714 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -230.738547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.738547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.738547 (E_RNA) where: Base-Base interactions energy: -104.187 where: short stacking energy: -63.703 Base-Backbone interact. energy: 1.587 local terms energy: -128.138399 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -5.828 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -272.641633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.641633 (E_RNA) where: Base-Base interactions energy: -146.061 where: short stacking energy: -89.530 Base-Backbone interact. energy: 2.383 local terms energy: -128.964154 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -2.577 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -194.647126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647126 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -55.164 Base-Backbone interact. energy: -0.951 local terms energy: -127.942897 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: 3.578 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -762.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.114277 (E_RNA) where: Base-Base interactions energy: -502.006 where: short stacking energy: -222.314 Base-Backbone interact. energy: -1.222 local terms energy: -258.886336 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -70.436 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -654.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.121482 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -207.237 Base-Backbone interact. energy: -0.315 local terms energy: -235.956736 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -65.939 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: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.305970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305970 (E_RNA) where: Base-Base interactions energy: -363.968 where: short stacking energy: -192.822 Base-Backbone interact. energy: -0.291 local terms energy: -232.046731 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -60.303 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: 173 Temperature: 1.050000 Total energy: -580.314523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314523 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.182 local terms energy: -210.746289 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -53.631 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -447.964746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.964746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.964746 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -142.421 Base-Backbone interact. energy: 0.115 local terms energy: -183.417340 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -37.813 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -449.695912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.695912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.695912 (E_RNA) where: Base-Base interactions energy: -247.614 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.406 local terms energy: -201.676200 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -41.624 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -381.825081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.825081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.825081 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.524 local terms energy: -166.003994 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -17.873 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -282.393452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.393452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.393452 (E_RNA) where: Base-Base interactions energy: -140.526 where: short stacking energy: -89.639 Base-Backbone interact. energy: 0.224 local terms energy: -142.091007 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -5.577 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -209.887995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.887995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.887995 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.767 local terms energy: -139.769497 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -2.395 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -187.852623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.852623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.852623 (E_RNA) where: Base-Base interactions energy: -63.111 where: short stacking energy: -61.149 Base-Backbone interact. energy: 1.291 local terms energy: -126.032781 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -0.528 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -757.638782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.638782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.638782 (E_RNA) where: Base-Base interactions energy: -513.685 where: short stacking energy: -227.628 Base-Backbone interact. energy: -0.186 local terms energy: -243.768387 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -76.863 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -648.589878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.589878 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -212.139 Base-Backbone interact. energy: -0.171 local terms energy: -234.650417 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -63.993 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -584.579061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579061 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -191.966 Base-Backbone interact. energy: -1.137 local terms energy: -223.192885 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -59.832 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -565.028048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028048 (E_RNA) where: Base-Base interactions energy: -352.130 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.400 local terms energy: -212.498216 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -57.167 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -465.418389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418389 (E_RNA) where: Base-Base interactions energy: -268.985 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.141 local terms energy: -196.291892 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -42.366 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -469.467029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.467029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.467029 (E_RNA) where: Base-Base interactions energy: -290.570 where: short stacking energy: -156.567 Base-Backbone interact. energy: 1.008 local terms energy: -179.905706 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -32.518 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -303.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.037366 (E_RNA) where: Base-Base interactions energy: -150.328 where: short stacking energy: -96.941 Base-Backbone interact. energy: 0.233 local terms energy: -152.942501 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -12.720 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: 174 Temperature: 1.250000 Total energy: -354.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711198 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.739 local terms energy: -156.472798 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -10.486 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -216.012670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.012670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.012670 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -61.186 Base-Backbone interact. energy: -1.079 local terms energy: -114.181962 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: 4.801 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -200.961851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.961851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.961851 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.047 local terms energy: -146.094676 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -0.244 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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -766.019227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.019227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.019227 (E_RNA) where: Base-Base interactions energy: -498.730 where: short stacking energy: -227.322 Base-Backbone interact. energy: 0.609 local terms energy: -267.898724 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -78.628 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -652.090990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.090990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.090990 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -201.240 Base-Backbone interact. energy: 0.437 local terms energy: -237.048612 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -61.564 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -576.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685532 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -182.719 Base-Backbone interact. energy: -0.273 local terms energy: -220.673779 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -60.054 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: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -575.295702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.295702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295702 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.450 local terms energy: -212.588141 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -52.790 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -457.129842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.129842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129842 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -159.608 Base-Backbone interact. energy: 2.267 local terms energy: -185.891351 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -38.299 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -437.336222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.336222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.336222 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.708 local terms energy: -177.623409 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -28.519 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -298.701602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.701602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.701602 (E_RNA) where: Base-Base interactions energy: -135.760 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.738 local terms energy: -162.202934 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.028 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -387.176968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.176968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.176968 (E_RNA) where: Base-Base interactions energy: -237.400 where: short stacking energy: -114.864 Base-Backbone interact. energy: -1.211 local terms energy: -148.565870 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -27.966 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -235.460330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.460330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.460330 (E_RNA) where: Base-Base interactions energy: -101.655 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.609 local terms energy: -133.196417 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -6.465 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -206.141430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141430 (E_RNA) where: Base-Base interactions energy: -73.612 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.443 local terms energy: -132.086516 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -10.927 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -752.879530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.879530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.879530 (E_RNA) where: Base-Base interactions energy: -493.380 where: short stacking energy: -235.975 Base-Backbone interact. energy: -1.220 local terms energy: -258.279619 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -73.325 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -615.048609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.048609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.048609 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.188 local terms energy: -217.586572 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -53.735 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -606.100397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100397 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -202.789 Base-Backbone interact. energy: -0.010 local terms energy: -225.252625 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -54.084 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -560.787982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787982 (E_RNA) where: Base-Base interactions energy: -342.652 where: short stacking energy: -182.504 Base-Backbone interact. energy: -0.225 local terms energy: -217.910048 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -56.983 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -464.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762040 (E_RNA) where: Base-Base interactions energy: -261.795 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.372 local terms energy: -202.595487 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -42.778 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: 176 Temperature: 1.150000 Total energy: -436.498014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.498014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498014 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.375 local terms energy: -190.087413 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -33.303 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -386.075027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075027 (E_RNA) where: Base-Base interactions energy: -216.084 where: short stacking energy: -114.403 Base-Backbone interact. energy: -1.071 local terms energy: -168.920528 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -22.826 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -310.146646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.146646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146646 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -92.630 Base-Backbone interact. energy: -3.190 local terms energy: -146.007522 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -11.023 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -209.153517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.153517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.153517 (E_RNA) where: Base-Base interactions energy: -77.382 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.061 local terms energy: -131.710663 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -4.321 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -179.335664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.335664 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -41.088 Base-Backbone interact. energy: 0.475 local terms energy: -126.091926 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: 9.323 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -749.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.179758 (E_RNA) where: Base-Base interactions energy: -489.584 where: short stacking energy: -224.460 Base-Backbone interact. energy: 1.777 local terms energy: -261.372822 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -75.755 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -618.543964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.543964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543964 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -187.899 Base-Backbone interact. energy: -0.738 local terms energy: -252.758049 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -62.651 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -659.230398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.230398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.230398 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -199.256 Base-Backbone interact. energy: -0.426 local terms energy: -232.717601 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -60.079 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -579.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023232 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -181.662 Base-Backbone interact. energy: 0.355 local terms energy: -212.227869 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -57.639 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -472.935789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.935789 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.387 local terms energy: -200.376372 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -44.918 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -403.059181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.059181 (E_RNA) where: Base-Base interactions energy: -232.333 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.984 local terms energy: -169.742343 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -25.912 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -424.761520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761520 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.243 local terms energy: -176.871804 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -32.206 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -323.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.533649 (E_RNA) where: Base-Base interactions energy: -168.857 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.879 local terms energy: -153.798515 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -13.353 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -192.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.565889 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.414 local terms energy: -143.589680 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -4.668 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -187.789492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.789492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.789492 (E_RNA) where: Base-Base interactions energy: -65.482 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.469 local terms energy: -121.837994 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -6.678 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -755.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.900675 (E_RNA) where: Base-Base interactions energy: -494.869 where: short stacking energy: -227.855 Base-Backbone interact. energy: -0.988 local terms energy: -260.043795 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -77.068 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -616.412939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.412939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.412939 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -207.396 Base-Backbone interact. energy: -0.247 local terms energy: -219.725616 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -61.494 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: 178 Temperature: 1.000000 Total energy: -640.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.657842 (E_RNA) where: Base-Base interactions energy: -410.243 where: short stacking energy: -194.122 Base-Backbone interact. energy: -0.198 local terms energy: -230.216426 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -63.579 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -566.787648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787648 (E_RNA) where: Base-Base interactions energy: -351.602 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.202 local terms energy: -214.983497 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -58.794 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -467.257869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.257869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257869 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.378 local terms energy: -191.476592 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -44.864 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: 178 Temperature: 1.150000 Total energy: -381.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314182 (E_RNA) where: Base-Base interactions energy: -210.851 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.121 local terms energy: -170.342973 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -10.839 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -366.525293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525293 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -90.982 Base-Backbone interact. energy: 0.771 local terms energy: -173.072955 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -19.101 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -327.611579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.611579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.611579 (E_RNA) where: Base-Base interactions energy: -164.821 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.599 local terms energy: -162.191297 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -14.433 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -185.834556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.834556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.834556 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -46.410 Base-Backbone interact. energy: -0.174 local terms energy: -132.529725 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -189.433370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.433370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.433370 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -47.758 Base-Backbone interact. energy: -1.227 local terms energy: -135.556481 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: 6.124 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -745.879223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.879223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.879223 (E_RNA) where: Base-Base interactions energy: -490.577 where: short stacking energy: -219.302 Base-Backbone interact. energy: -0.534 local terms energy: -254.768004 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -74.129 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -654.143850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.143850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.143850 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -196.271 Base-Backbone interact. energy: -0.950 local terms energy: -237.201244 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -67.691 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -624.129892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.129892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.129892 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.082 local terms energy: -223.478615 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -65.340 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: 179 Temperature: 1.050000 Total energy: -562.212193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212193 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -180.596 Base-Backbone interact. energy: -1.621 local terms energy: -220.462776 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -50.106 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -510.366755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.366755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366755 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.487 local terms energy: -203.826587 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -39.025 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -414.900805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.900805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.900805 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -132.135 Base-Backbone interact. energy: 1.891 local terms energy: -165.714543 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -27.337 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -371.332331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332331 (E_RNA) where: Base-Base interactions energy: -200.343 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.124 local terms energy: -170.865663 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -31.158 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -284.162583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.162583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.162583 (E_RNA) where: Base-Base interactions energy: -134.046 where: short stacking energy: -79.438 Base-Backbone interact. energy: 1.123 local terms energy: -151.239688 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -10.642 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -183.401703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.401703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.401703 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -43.302 Base-Backbone interact. energy: 0.434 local terms energy: -128.143477 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 6.316 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -178.820476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.820476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.820476 (E_RNA) where: Base-Base interactions energy: -56.739 where: short stacking energy: -42.322 Base-Backbone interact. energy: 5.515 local terms energy: -127.595991 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -0.275 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -751.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.883245 (E_RNA) where: Base-Base interactions energy: -488.083 where: short stacking energy: -227.913 Base-Backbone interact. energy: -1.954 local terms energy: -261.846290 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -80.892 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -653.033037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.033037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.033037 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -201.457 Base-Backbone interact. energy: -0.162 local terms energy: -235.460268 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -70.352 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -621.946336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.946336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.946336 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -204.840 Base-Backbone interact. energy: 0.050 local terms energy: -226.616889 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -37.498 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -588.853222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853222 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -186.645 Base-Backbone interact. energy: -0.123 local terms energy: -232.465696 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -64.888 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -488.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.445523 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -150.295 Base-Backbone interact. energy: -1.348 local terms energy: -193.443056 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -43.889 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -395.959011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.959011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.959011 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -121.066 Base-Backbone interact. energy: -2.400 local terms energy: -161.466286 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -18.633 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -288.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.639404 (E_RNA) where: Base-Base interactions energy: -141.198 where: short stacking energy: -76.981 Base-Backbone interact. energy: -1.757 local terms energy: -145.685182 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -11.861 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -339.717940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.717940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.717940 (E_RNA) where: Base-Base interactions energy: -179.068 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.275 local terms energy: -160.374537 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -18.970 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -205.828295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.828295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.828295 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -57.869 Base-Backbone interact. energy: 0.425 local terms energy: -137.075763 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -1.495 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -190.143255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.143255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.143255 (E_RNA) where: Base-Base interactions energy: -77.444 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.502 local terms energy: -112.197137 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: 3.830 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -765.844817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.844817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.844817 (E_RNA) where: Base-Base interactions energy: -504.607 where: short stacking energy: -230.836 Base-Backbone interact. energy: -1.534 local terms energy: -259.704269 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -74.782 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -653.699654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.699654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.699654 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.142 local terms energy: -237.010497 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.039 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: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -602.050437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.050437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050437 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.253 local terms energy: -243.833991 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -61.008 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -590.324094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324094 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -178.917 Base-Backbone interact. energy: -2.127 local terms energy: -216.830332 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -54.110 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -480.858828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.858828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858828 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.072 local terms energy: -207.690357 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -53.314 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -413.934178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.934178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.934178 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -113.027 Base-Backbone interact. energy: -2.443 local terms energy: -160.868411 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -15.531 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -306.472321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.472321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.472321 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -91.343 Base-Backbone interact. energy: 2.094 local terms energy: -151.801745 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -13.805 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -286.799310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.799310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.799310 (E_RNA) where: Base-Base interactions energy: -153.062 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.852 local terms energy: -132.886024 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -3.272 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -191.598311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.598311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.598311 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -43.182 Base-Backbone interact. energy: -1.528 local terms energy: -141.317017 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -0.830 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -184.756591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.756591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.756591 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -48.356 Base-Backbone interact. energy: 1.886 local terms energy: -132.042088 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -5.472 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -755.531455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.531455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.531455 (E_RNA) where: Base-Base interactions energy: -504.525 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.085 local terms energy: -249.921669 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -41.627 tors. eta vs tors. theta energy: -73.491 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -661.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.632267 (E_RNA) where: Base-Base interactions energy: -415.194 where: short stacking energy: -205.473 Base-Backbone interact. energy: 0.758 local terms energy: -247.196988 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -65.937 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -593.328779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328779 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.205 local terms energy: -222.296013 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -55.981 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -601.867339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867339 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -189.474 Base-Backbone interact. energy: -0.691 local terms energy: -236.136563 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -69.544 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -509.382388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.382388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.382388 (E_RNA) where: Base-Base interactions energy: -293.080 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.104 local terms energy: -216.197537 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -51.880 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -386.392532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.392532 (E_RNA) where: Base-Base interactions energy: -234.649 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.946 local terms energy: -150.797474 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -27.905 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -283.745530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745530 (E_RNA) where: Base-Base interactions energy: -123.372 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.401 local terms energy: -159.972845 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -14.737 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -314.690020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.690020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.690020 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -79.498 Base-Backbone interact. energy: 0.523 local terms energy: -154.998297 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -18.075 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -179.000998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.000998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.000998 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.325 local terms energy: -123.828388 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: 0.844 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -214.458273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.458273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.458273 (E_RNA) where: Base-Base interactions energy: -100.572 where: short stacking energy: -48.797 Base-Backbone interact. energy: -1.462 local terms energy: -112.424268 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: 7.665 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -758.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.663030 (E_RNA) where: Base-Base interactions energy: -494.452 where: short stacking energy: -224.394 Base-Backbone interact. energy: -0.887 local terms energy: -263.324010 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -77.988 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -652.950332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.950332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950332 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.255 local terms energy: -236.764312 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -56.585 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804339 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -186.089 Base-Backbone interact. energy: 1.494 local terms energy: -226.598482 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -51.698 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -573.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556163 (E_RNA) where: Base-Base interactions energy: -361.403 where: short stacking energy: -178.657 Base-Backbone interact. energy: -0.600 local terms energy: -211.553616 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.083 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: 183 Temperature: 1.100000 Total energy: -491.950260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950260 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.308 local terms energy: -205.082258 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.703 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -385.194488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194488 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.759 local terms energy: -173.947331 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -20.561 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -301.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.304535 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.656 local terms energy: -148.795871 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -1.787 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -277.522305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.522305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.522305 (E_RNA) where: Base-Base interactions energy: -136.184 where: short stacking energy: -80.091 Base-Backbone interact. energy: 1.089 local terms energy: -142.427155 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -6.856 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -211.994344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.994344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.994344 (E_RNA) where: Base-Base interactions energy: -67.804 where: short stacking energy: -53.708 Base-Backbone interact. energy: 0.184 local terms energy: -144.375009 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -0.756 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -218.044520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.044520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.044520 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -69.199 Base-Backbone interact. energy: -1.450 local terms energy: -119.926272 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: 4.090 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -754.903559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.903559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903559 (E_RNA) where: Base-Base interactions energy: -505.485 where: short stacking energy: -218.869 Base-Backbone interact. energy: 2.124 local terms energy: -251.542259 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -67.250 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -644.649962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.649962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.649962 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -202.579 Base-Backbone interact. energy: -0.154 local terms energy: -225.460773 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -37.391 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345909 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.153 local terms energy: -223.602896 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -58.672 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -575.095517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095517 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -175.349 Base-Backbone interact. energy: -1.172 local terms energy: -206.645236 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -52.375 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -475.019096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.019096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019096 (E_RNA) where: Base-Base interactions energy: -284.730 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.616 local terms energy: -189.673523 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -43.167 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -408.023178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.023178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.023178 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.269 local terms energy: -189.135803 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -32.373 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -290.023080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.023080 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.149 local terms energy: -139.580848 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -8.414 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -278.897430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897430 (E_RNA) where: Base-Base interactions energy: -119.448 where: short stacking energy: -75.557 Base-Backbone interact. energy: -1.412 local terms energy: -158.037191 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -14.049 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -200.039223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.039223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.039223 (E_RNA) where: Base-Base interactions energy: -76.842 where: short stacking energy: -56.794 Base-Backbone interact. energy: 0.578 local terms energy: -123.774850 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: 1.978 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -176.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.624188 (E_RNA) where: Base-Base interactions energy: -72.951 where: short stacking energy: -46.426 Base-Backbone interact. energy: -1.540 local terms energy: -102.133162 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: 6.016 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: 185 Temperature: 0.900000 Total energy: -757.248816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.248816 (E_RNA) where: Base-Base interactions energy: -501.244 where: short stacking energy: -226.055 Base-Backbone interact. energy: -0.980 local terms energy: -255.025319 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -76.579 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: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -643.592793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.592793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.592793 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -201.274 Base-Backbone interact. energy: -1.970 local terms energy: -230.971501 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -64.476 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.577740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577740 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -176.204 Base-Backbone interact. energy: -0.662 local terms energy: -208.909375 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -61.765 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679413 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -194.415 Base-Backbone interact. energy: -1.026 local terms energy: -214.963106 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -57.734 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -480.229847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229847 (E_RNA) where: Base-Base interactions energy: -288.453 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.153 local terms energy: -191.622984 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -388.268296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.268296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.268296 (E_RNA) where: Base-Base interactions energy: -223.966 where: short stacking energy: -104.846 Base-Backbone interact. energy: 1.916 local terms energy: -166.218299 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -18.891 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -268.198794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198794 (E_RNA) where: Base-Base interactions energy: -125.409 where: short stacking energy: -74.049 Base-Backbone interact. energy: 1.704 local terms energy: -144.493306 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -1.486 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -300.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715617 (E_RNA) where: Base-Base interactions energy: -154.764 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.715 local terms energy: -145.235895 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -16.199 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -198.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.589346 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.908 local terms energy: -138.294618 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -3.820 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -207.395491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.395491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.395491 (E_RNA) where: Base-Base interactions energy: -73.042 where: short stacking energy: -51.495 Base-Backbone interact. energy: -1.025 local terms energy: -133.328658 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: 2.719 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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -769.742724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.742724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.742724 (E_RNA) where: Base-Base interactions energy: -512.104 where: short stacking energy: -224.364 Base-Backbone interact. energy: -0.952 local terms energy: -256.686778 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -77.238 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -653.734405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.734405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.734405 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -219.577 Base-Backbone interact. energy: -0.196 local terms energy: -240.297099 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -65.935 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -616.276044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.276044 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -185.750 Base-Backbone interact. energy: -0.198 local terms energy: -235.221400 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -57.222 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.208588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208588 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -179.122 Base-Backbone interact. energy: -0.607 local terms energy: -216.198229 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -57.086 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -484.838017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838017 (E_RNA) where: Base-Base interactions energy: -280.983 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.249 local terms energy: -203.605856 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.209 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -387.024470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.024470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.024470 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -105.490 Base-Backbone interact. energy: 1.069 local terms energy: -183.751764 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -22.751 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -306.115919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115919 (E_RNA) where: Base-Base interactions energy: -137.466 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.582 local terms energy: -168.067351 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -20.286 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -311.884009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.884009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.884009 (E_RNA) where: Base-Base interactions energy: -164.037 where: short stacking energy: -79.679 Base-Backbone interact. energy: -1.196 local terms energy: -146.650951 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -10.459 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -228.901641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.901641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.901641 (E_RNA) where: Base-Base interactions energy: -89.691 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.068 local terms energy: -139.141915 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: 2.489 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -183.807040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.807040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.807040 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -48.630 Base-Backbone interact. energy: -1.183 local terms energy: -125.208854 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: 3.304 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -754.112763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.112763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.112763 (E_RNA) where: Base-Base interactions energy: -494.314 where: short stacking energy: -222.488 Base-Backbone interact. energy: -1.228 local terms energy: -258.569943 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -73.944 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -669.015075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.015075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.015075 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -206.536 Base-Backbone interact. energy: -0.145 local terms energy: -259.796332 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -69.769 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -607.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871501 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.569 local terms energy: -222.674691 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -60.200 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -605.379165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379165 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -183.775 Base-Backbone interact. energy: -1.178 local terms energy: -216.737925 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -57.586 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: 187 Temperature: 1.100000 Total energy: -487.671734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671734 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.193 local terms energy: -213.013912 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -51.330 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -368.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.517791 (E_RNA) where: Base-Base interactions energy: -201.771 where: short stacking energy: -107.649 Base-Backbone interact. energy: -1.024 local terms energy: -165.722728 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -21.566 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -297.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.074073 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.391 local terms energy: -145.775839 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -7.665 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -281.382411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.382411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.382411 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -85.008 Base-Backbone interact. energy: 0.751 local terms energy: -149.847948 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -190.663791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.663791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.663791 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -49.190 Base-Backbone interact. energy: -1.083 local terms energy: -131.755906 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 1.044 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -202.762406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.762406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762406 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.723 local terms energy: -131.406139 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -7.253 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: 188 Temperature: 0.900000 Total energy: -755.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261838 (E_RNA) where: Base-Base interactions energy: -513.412 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.721 local terms energy: -241.129139 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -74.421 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -651.278303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.278303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.278303 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -204.893 Base-Backbone interact. energy: -1.089 local terms energy: -226.798431 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -63.049 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: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -617.500008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.500008 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -201.789 Base-Backbone interact. energy: -0.372 local terms energy: -219.545545 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -60.357 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: 188 Temperature: 1.050000 Total energy: -577.782633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782633 (E_RNA) where: Base-Base interactions energy: -366.781 where: short stacking energy: -179.306 Base-Backbone interact. energy: -0.413 local terms energy: -210.588926 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -56.333 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -502.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643921 (E_RNA) where: Base-Base interactions energy: -291.261 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.033 local terms energy: -211.350060 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -42.728 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -372.693555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.693555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.693555 (E_RNA) where: Base-Base interactions energy: -195.289 where: short stacking energy: -113.824 Base-Backbone interact. energy: 4.280 local terms energy: -181.684291 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -23.277 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -255.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.739087 (E_RNA) where: Base-Base interactions energy: -111.895 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.518 local terms energy: -143.325650 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -4.160 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -258.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.455209 (E_RNA) where: Base-Base interactions energy: -112.428 where: short stacking energy: -81.995 Base-Backbone interact. energy: 0.645 local terms energy: -146.671855 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -12.289 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -201.419849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.419849 (E_RNA) where: Base-Base interactions energy: -61.962 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.764 local terms energy: -138.694220 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -4.030 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -190.042246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.042246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.042246 (E_RNA) where: Base-Base interactions energy: -53.203 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.421 local terms energy: -136.418551 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 1.881 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: 189 Temperature: 0.900000 Total energy: -746.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.927428 (E_RNA) where: Base-Base interactions energy: -498.687 where: short stacking energy: -216.019 Base-Backbone interact. energy: 0.628 local terms energy: -248.868554 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -71.854 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -635.727477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.727477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727477 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.534 local terms energy: -233.567088 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -57.948 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -617.563045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563045 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -186.550 Base-Backbone interact. energy: -0.351 local terms energy: -230.046506 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -58.551 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.440676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440676 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -187.039 Base-Backbone interact. energy: -0.267 local terms energy: -205.004054 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -58.509 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -468.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885486 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.468 local terms energy: -195.527281 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -36.360 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -363.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298530 (E_RNA) where: Base-Base interactions energy: -181.413 where: short stacking energy: -98.212 Base-Backbone interact. energy: 0.044 local terms energy: -181.929115 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -16.923 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -232.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215046 (E_RNA) where: Base-Base interactions energy: -90.309 where: short stacking energy: -90.341 Base-Backbone interact. energy: 0.093 local terms energy: -141.998322 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -6.915 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -235.136143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.136143 (E_RNA) where: Base-Base interactions energy: -84.136 where: short stacking energy: -77.395 Base-Backbone interact. energy: 1.950 local terms energy: -152.950503 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -12.107 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -279.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.229647 (E_RNA) where: Base-Base interactions energy: -138.200 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.237 local terms energy: -140.793165 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -13.378 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -200.277513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.277513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.277513 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -49.463 Base-Backbone interact. energy: -1.070 local terms energy: -140.963407 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -1.342 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -765.478357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.478357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.478357 (E_RNA) where: Base-Base interactions energy: -503.861 where: short stacking energy: -214.878 Base-Backbone interact. energy: -1.360 local terms energy: -260.257909 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -74.822 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -659.110240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.110240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.110240 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -203.200 Base-Backbone interact. energy: 1.173 local terms energy: -242.272911 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -55.537 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.206897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206897 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.369 local terms energy: -226.542968 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -54.282 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: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -573.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163077 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -173.161 Base-Backbone interact. energy: 0.461 local terms energy: -213.901804 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -48.411 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -481.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692962 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.608 local terms energy: -214.025590 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -43.371 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -367.817495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.817495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.817495 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.034 local terms energy: -161.136830 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -26.223 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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -281.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.004078 (E_RNA) where: Base-Base interactions energy: -153.609 where: short stacking energy: -67.702 Base-Backbone interact. energy: 1.139 local terms energy: -128.534430 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -5.898 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -226.670542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.670542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670542 (E_RNA) where: Base-Base interactions energy: -76.691 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.594 local terms energy: -149.385374 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -6.534 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -262.135535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.135535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.135535 (E_RNA) where: Base-Base interactions energy: -115.356 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.885 local terms energy: -145.894763 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: 4.060 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -186.414038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.414038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.414038 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.550 local terms energy: -119.379493 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: 4.224 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -758.611950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.611950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.611950 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -222.131 Base-Backbone interact. energy: 0.203 local terms energy: -257.047900 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -73.903 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -641.435153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.435153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.435153 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.107 local terms energy: -227.575100 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -65.580 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -579.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137978 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -174.467 Base-Backbone interact. energy: 0.617 local terms energy: -214.682934 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -42.021 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -564.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718547 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.681 local terms energy: -217.762173 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -47.800 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -469.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621796 (E_RNA) where: Base-Base interactions energy: -272.841 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.241 local terms energy: -196.539564 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -42.522 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -396.097015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.097015 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -112.374 Base-Backbone interact. energy: 0.408 local terms energy: -180.169582 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -23.697 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -264.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.041026 (E_RNA) where: Base-Base interactions energy: -102.401 where: short stacking energy: -88.231 Base-Backbone interact. energy: 0.749 local terms energy: -162.388450 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -19.044 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -283.678882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.678882 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.197 local terms energy: -141.164321 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -3.525 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -211.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.927650 (E_RNA) where: Base-Base interactions energy: -73.130 where: short stacking energy: -72.349 Base-Backbone interact. energy: 0.896 local terms energy: -139.693323 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -16.630 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -176.631306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.631306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.631306 (E_RNA) where: Base-Base interactions energy: -54.226 where: short stacking energy: -39.428 Base-Backbone interact. energy: 1.052 local terms energy: -123.456733 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: 10.905 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -762.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.904263 (E_RNA) where: Base-Base interactions energy: -506.702 where: short stacking energy: -216.301 Base-Backbone interact. energy: 0.238 local terms energy: -256.440702 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -70.224 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -653.904122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.904122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.904122 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -200.553 Base-Backbone interact. energy: -0.052 local terms energy: -246.183345 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -66.390 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.054351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054351 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -189.162 Base-Backbone interact. energy: -0.095 local terms energy: -219.287504 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.895 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -573.849564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849564 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -183.334 Base-Backbone interact. energy: -0.330 local terms energy: -211.096587 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -53.247 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -487.578217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.578217 (E_RNA) where: Base-Base interactions energy: -295.401 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.646 local terms energy: -191.532063 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -38.985 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -371.825854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.825854 (E_RNA) where: Base-Base interactions energy: -209.305 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.474 local terms energy: -162.046784 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -20.573 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -329.430143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.430143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.430143 (E_RNA) where: Base-Base interactions energy: -182.478 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.288 local terms energy: -146.664006 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -6.338 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -212.634075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634075 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.537 local terms energy: -131.959867 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: 0.027 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -225.700289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.700289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.700289 (E_RNA) where: Base-Base interactions energy: -114.886 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.883 local terms energy: -109.930879 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: 0.208 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -188.653648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.653648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.653648 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -57.059 Base-Backbone interact. energy: 8.386 local terms energy: -136.377207 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: 0.544 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -755.512365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.512365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.512365 (E_RNA) where: Base-Base interactions energy: -503.672 where: short stacking energy: -230.915 Base-Backbone interact. energy: -0.702 local terms energy: -251.138164 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -77.841 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -614.406779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.406779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.406779 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.217 local terms energy: -227.767470 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -59.657 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -639.432330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.432330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.432330 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -217.499 Base-Backbone interact. energy: 0.546 local terms energy: -229.924398 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -67.515 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -502.381784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.381784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.381784 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.332 local terms energy: -202.752132 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -46.520 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -532.362852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.362852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.362852 (E_RNA) where: Base-Base interactions energy: -331.941 where: short stacking energy: -160.538 Base-Backbone interact. energy: 0.288 local terms energy: -200.709153 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -43.573 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -369.970056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.970056 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -112.318 Base-Backbone interact. energy: -1.993 local terms energy: -162.108811 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -20.347 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -313.471903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.471903 (E_RNA) where: Base-Base interactions energy: -154.256 where: short stacking energy: -80.059 Base-Backbone interact. energy: 1.627 local terms energy: -160.843308 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -6.755 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -196.586899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.586899 (E_RNA) where: Base-Base interactions energy: -61.615 where: short stacking energy: -40.418 Base-Backbone interact. energy: -1.143 local terms energy: -133.829452 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: 7.910 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -211.934463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.934463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934463 (E_RNA) where: Base-Base interactions energy: -67.465 where: short stacking energy: -46.559 Base-Backbone interact. energy: 1.493 local terms energy: -145.962518 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: 3.445 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -178.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.702850 (E_RNA) where: Base-Base interactions energy: -62.150 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.974 local terms energy: -115.579145 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: 8.464 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -782.359700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.359700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.359700 (E_RNA) where: Base-Base interactions energy: -524.777 where: short stacking energy: -239.818 Base-Backbone interact. energy: -1.093 local terms energy: -256.489371 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -74.480 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -627.361978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.361978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.361978 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -177.989 Base-Backbone interact. energy: 1.928 local terms energy: -250.444807 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -61.113 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -638.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.886185 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -194.126 Base-Backbone interact. energy: -0.323 local terms energy: -226.523532 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -60.741 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -511.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176065 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.938 local terms energy: -211.860419 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.583 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -537.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439672 (E_RNA) where: Base-Base interactions energy: -322.639 where: short stacking energy: -171.658 Base-Backbone interact. energy: 0.597 local terms energy: -215.397016 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -54.863 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -374.732686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732686 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.395 local terms energy: -173.314389 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -27.690 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -309.912929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.912929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.912929 (E_RNA) where: Base-Base interactions energy: -159.320 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.005 local terms energy: -150.587712 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: 4.254 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -275.642376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.642376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.642376 (E_RNA) where: Base-Base interactions energy: -127.367 where: short stacking energy: -70.166 Base-Backbone interact. energy: -1.561 local terms energy: -146.714274 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -10.232 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -192.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.552483 (E_RNA) where: Base-Base interactions energy: -51.379 where: short stacking energy: -47.590 Base-Backbone interact. energy: 0.026 local terms energy: -141.199375 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: 2.464 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -189.543586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.543586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.543586 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -47.438 Base-Backbone interact. energy: -0.466 local terms energy: -138.515668 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: 8.894 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -752.000410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.000410 (E_RNA) where: Base-Base interactions energy: -497.450 where: short stacking energy: -223.795 Base-Backbone interact. energy: -0.948 local terms energy: -253.602593 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -75.905 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -663.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.880023 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -196.381 Base-Backbone interact. energy: -0.807 local terms energy: -233.696729 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -62.754 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -606.390127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390127 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -199.849 Base-Backbone interact. energy: -0.721 local terms energy: -219.488387 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -59.576 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -581.904246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904246 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -181.393 Base-Backbone interact. energy: 0.544 local terms energy: -230.043168 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -65.265 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -540.143549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143549 (E_RNA) where: Base-Base interactions energy: -313.015 where: short stacking energy: -157.271 Base-Backbone interact. energy: 0.996 local terms energy: -228.124427 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -53.303 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -386.573141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573141 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.627 local terms energy: -153.164463 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -16.777 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -271.409833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.409833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.409833 (E_RNA) where: Base-Base interactions energy: -133.183 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.725 local terms energy: -137.501688 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -7.553 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -307.485637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.485637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.485637 (E_RNA) where: Base-Base interactions energy: -143.271 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.453 local terms energy: -163.761164 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -10.583 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -189.291552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.291552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.291552 (E_RNA) where: Base-Base interactions energy: -66.896 where: short stacking energy: -49.789 Base-Backbone interact. energy: -1.593 local terms energy: -120.802656 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -5.322 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -194.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.324844 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -51.831 Base-Backbone interact. energy: -0.044 local terms energy: -127.432728 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -1.692 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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -752.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.926016 (E_RNA) where: Base-Base interactions energy: -499.996 where: short stacking energy: -221.303 Base-Backbone interact. energy: 0.321 local terms energy: -253.250501 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -73.346 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -654.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.383364 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -202.529 Base-Backbone interact. energy: -0.205 local terms energy: -233.695711 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -61.571 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -586.775078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.775078 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -178.897 Base-Backbone interact. energy: 0.816 local terms energy: -215.792683 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -51.602 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -565.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336911 (E_RNA) where: Base-Base interactions energy: -342.240 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.329 local terms energy: -222.768625 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -55.306 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -512.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926014 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -155.952 Base-Backbone interact. energy: 1.369 local terms energy: -195.989589 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -44.599 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -398.042588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.042588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.042588 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.770 local terms energy: -163.462159 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -17.483 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -356.142677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.142677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142677 (E_RNA) where: Base-Base interactions energy: -178.578 where: short stacking energy: -98.348 Base-Backbone interact. energy: 0.719 local terms energy: -178.283341 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -26.315 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -223.507096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507096 (E_RNA) where: Base-Base interactions energy: -94.620 where: short stacking energy: -70.964 Base-Backbone interact. energy: -2.709 local terms energy: -126.178112 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: 1.095 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -192.872438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.872438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.872438 (E_RNA) where: Base-Base interactions energy: -49.266 where: short stacking energy: -48.112 Base-Backbone interact. energy: -1.214 local terms energy: -142.392524 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -8.104 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -183.254143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.254143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.254143 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -54.715 Base-Backbone interact. energy: 0.366 local terms energy: -118.806323 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: 6.068 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -752.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.538660 (E_RNA) where: Base-Base interactions energy: -500.997 where: short stacking energy: -236.476 Base-Backbone interact. energy: 0.459 local terms energy: -252.001260 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -74.723 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -659.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.680346 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -190.688 Base-Backbone interact. energy: -0.198 local terms energy: -222.480388 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -61.350 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.194130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194130 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.335 local terms energy: -222.115159 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -54.210 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -534.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677467 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.803 local terms energy: -206.726132 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -53.327 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -526.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.511715 (E_RNA) where: Base-Base interactions energy: -322.392 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.486 local terms energy: -203.634399 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.321 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -422.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.657989 (E_RNA) where: Base-Base interactions energy: -233.152 where: short stacking energy: -121.597 Base-Backbone interact. energy: 2.415 local terms energy: -191.920752 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -33.594 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -397.526947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.526947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.526947 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.299 local terms energy: -173.126178 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -19.190 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -245.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.895528 (E_RNA) where: Base-Base interactions energy: -104.591 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.466 local terms energy: -140.838326 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: 0.921 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -200.516306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.516306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.516306 (E_RNA) where: Base-Base interactions energy: -75.180 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.704 local terms energy: -124.631801 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: 5.515 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -213.042459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.042459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.042459 (E_RNA) where: Base-Base interactions energy: -71.232 where: short stacking energy: -52.503 Base-Backbone interact. energy: -1.158 local terms energy: -140.652931 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -1.544 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -773.775744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.775744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.775744 (E_RNA) where: Base-Base interactions energy: -512.279 where: short stacking energy: -230.012 Base-Backbone interact. energy: -0.985 local terms energy: -260.512459 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -73.480 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -669.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.597846 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -198.838 Base-Backbone interact. energy: -0.760 local terms energy: -236.643056 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -59.373 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -619.768463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.768463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768463 (E_RNA) where: Base-Base interactions energy: -379.470 where: short stacking energy: -197.255 Base-Backbone interact. energy: -0.566 local terms energy: -239.731952 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -62.697 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -586.621306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621306 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -189.015 Base-Backbone interact. energy: 0.455 local terms energy: -232.288747 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -59.547 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -558.092496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092496 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.163 local terms energy: -217.623814 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -53.809 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -401.645105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.645105 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.804 local terms energy: -169.628623 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -25.468 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: 198 Temperature: 1.200000 Total energy: -362.356127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.356127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.356127 (E_RNA) where: Base-Base interactions energy: -209.658 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.439 local terms energy: -152.258841 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -16.735 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -231.613785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613785 (E_RNA) where: Base-Base interactions energy: -84.532 where: short stacking energy: -73.056 Base-Backbone interact. energy: -1.168 local terms energy: -145.912966 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -10.759 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -200.453801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.453801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.453801 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -49.544 Base-Backbone interact. energy: -0.535 local terms energy: -132.182275 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: 1.564 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -191.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.913469 (E_RNA) where: Base-Base interactions energy: -62.178 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.596 local terms energy: -129.140166 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: 0.520 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -760.846868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.846868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.846868 (E_RNA) where: Base-Base interactions energy: -508.048 where: short stacking energy: -238.347 Base-Backbone interact. energy: -0.824 local terms energy: -251.975120 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -72.712 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -675.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.246967 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -197.176 Base-Backbone interact. energy: -0.759 local terms energy: -238.583669 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -61.969 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -597.651330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651330 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -191.383 Base-Backbone interact. energy: -0.163 local terms energy: -238.936667 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -61.758 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -565.490173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490173 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -189.777 Base-Backbone interact. energy: -0.776 local terms energy: -210.670599 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -60.167 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -508.371810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371810 (E_RNA) where: Base-Base interactions energy: -311.398 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.193 local terms energy: -196.780955 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -41.417 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -424.154148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.154148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154148 (E_RNA) where: Base-Base interactions energy: -241.561 where: short stacking energy: -137.451 Base-Backbone interact. energy: -2.729 local terms energy: -179.864991 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -37.228 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: 199 Temperature: 1.200000 Total energy: -348.043939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.043939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.043939 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.374 local terms energy: -155.565731 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -15.661 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -226.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.721158 (E_RNA) where: Base-Base interactions energy: -97.870 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.060 local terms energy: -128.791168 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -12.451 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -193.698324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.698324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.698324 (E_RNA) where: Base-Base interactions energy: -52.354 where: short stacking energy: -45.794 Base-Backbone interact. energy: 1.089 local terms energy: -142.433140 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -0.930 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -185.178138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.178138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.178138 (E_RNA) where: Base-Base interactions energy: -58.865 where: short stacking energy: -53.612 Base-Backbone interact. energy: 1.774 local terms energy: -128.087249 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: 2.433 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -771.060837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.060837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.060837 (E_RNA) where: Base-Base interactions energy: -511.837 where: short stacking energy: -224.886 Base-Backbone interact. energy: -0.739 local terms energy: -258.485050 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -72.964 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -684.443316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.443316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443316 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -222.663 Base-Backbone interact. energy: -0.556 local terms energy: -240.154995 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -70.709 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: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.081052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081052 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -204.910 Base-Backbone interact. energy: 0.139 local terms energy: -224.180143 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -56.425 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -548.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690315 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.596 local terms energy: -211.503144 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -36.293 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -522.164681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164681 (E_RNA) where: Base-Base interactions energy: -336.720 where: short stacking energy: -168.188 Base-Backbone interact. energy: -1.127 local terms energy: -184.317234 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.587 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -432.158147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.158147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.158147 (E_RNA) where: Base-Base interactions energy: -247.260 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.871 local terms energy: -184.027566 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -34.948 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -377.738947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.738947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.738947 (E_RNA) where: Base-Base interactions energy: -218.957 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.561 local terms energy: -158.221728 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -15.611 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -237.028997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028997 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.467 local terms energy: -136.753518 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -3.083 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -224.443743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.443743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.443743 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -57.939 Base-Backbone interact. energy: -2.128 local terms energy: -151.946592 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -210.212901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.212901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.212901 (E_RNA) where: Base-Base interactions energy: -71.234 where: short stacking energy: -61.892 Base-Backbone interact. energy: -1.525 local terms energy: -137.453368 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: 0.441 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -749.308799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.308799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.308799 (E_RNA) where: Base-Base interactions energy: -499.148 where: short stacking energy: -226.222 Base-Backbone interact. energy: -1.306 local terms energy: -248.854207 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -71.469 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -693.753276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.753276 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -219.125 Base-Backbone interact. energy: -0.110 local terms energy: -247.551104 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -69.807 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -614.332747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332747 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.330 local terms energy: -230.468055 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -57.811 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -568.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527847 (E_RNA) where: Base-Base interactions energy: -343.872 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.679 local terms energy: -223.976901 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -56.878 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -565.483630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483630 (E_RNA) where: Base-Base interactions energy: -357.817 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.741 local terms energy: -206.925764 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -49.039 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -392.523699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523699 (E_RNA) where: Base-Base interactions energy: -226.340 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.721 local terms energy: -165.461947 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -19.250 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -362.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574384 (E_RNA) where: Base-Base interactions energy: -195.430 where: short stacking energy: -113.833 Base-Backbone interact. energy: 0.460 local terms energy: -167.604709 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -25.747 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: 201 Temperature: 1.250000 Total energy: -206.190052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.190052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.190052 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -48.551 Base-Backbone interact. energy: 3.768 local terms energy: -130.157955 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -3.474 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -192.888088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.888088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.888088 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.218 local terms energy: -119.122427 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 5.927 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -188.145739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.145739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.145739 (E_RNA) where: Base-Base interactions energy: -58.227 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.838 local terms energy: -129.081433 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: 8.631 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -748.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980058 (E_RNA) where: Base-Base interactions energy: -496.399 where: short stacking energy: -229.732 Base-Backbone interact. energy: -0.448 local terms energy: -252.133580 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -75.570 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -685.669292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.669292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.669292 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.080 local terms energy: -232.601328 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -72.120 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -634.136627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.136627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.136627 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.298 local terms energy: -236.626551 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -61.212 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -575.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230284 (E_RNA) where: Base-Base interactions energy: -350.194 where: short stacking energy: -179.676 Base-Backbone interact. energy: -0.909 local terms energy: -224.126962 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -55.940 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -558.090472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090472 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.068 local terms energy: -206.847658 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -61.139 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -386.786353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786353 (E_RNA) where: Base-Base interactions energy: -223.244 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.541 local terms energy: -163.001235 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -23.598 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -360.007260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.007260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.007260 (E_RNA) where: Base-Base interactions energy: -179.806 where: short stacking energy: -81.479 Base-Backbone interact. energy: 0.123 local terms energy: -180.324534 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -12.493 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: 202 Temperature: 1.250000 Total energy: -207.027080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.027080 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -56.825 Base-Backbone interact. energy: -1.076 local terms energy: -135.702756 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: 7.523 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -204.548503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.548503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.548503 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -49.136 Base-Backbone interact. energy: -3.359 local terms energy: -133.106290 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: 6.206 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -175.558770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.558770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.558770 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.758 local terms energy: -125.798254 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.180 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: 203 Temperature: 0.900000 Total energy: -767.002438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.002438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.002438 (E_RNA) where: Base-Base interactions energy: -520.246 where: short stacking energy: -219.042 Base-Backbone interact. energy: -0.737 local terms energy: -246.019350 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -71.437 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -684.037079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.037079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.037079 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -215.658 Base-Backbone interact. energy: -0.096 local terms energy: -247.117307 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -76.437 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -617.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.398780 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -187.293 Base-Backbone interact. energy: -0.090 local terms energy: -234.281758 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -65.146 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -560.131419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131419 (E_RNA) where: Base-Base interactions energy: -345.014 where: short stacking energy: -162.832 Base-Backbone interact. energy: 0.271 local terms energy: -215.388506 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -52.556 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -522.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313505 (E_RNA) where: Base-Base interactions energy: -347.030 where: short stacking energy: -169.333 Base-Backbone interact. energy: -1.051 local terms energy: -174.232941 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -45.047 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -398.096379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.096379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.096379 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.018 local terms energy: -162.649472 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -17.479 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -343.631612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.631612 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -92.317 Base-Backbone interact. energy: -1.653 local terms energy: -157.649290 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -19.557 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -237.892442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.892442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.892442 (E_RNA) where: Base-Base interactions energy: -108.140 where: short stacking energy: -69.308 Base-Backbone interact. energy: 1.089 local terms energy: -130.841973 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: 1.799 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -186.171339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.171339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.171339 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -49.764 Base-Backbone interact. energy: 0.015 local terms energy: -131.900813 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: 3.419 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -175.340643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.340643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.340643 (E_RNA) where: Base-Base interactions energy: -53.642 where: short stacking energy: -53.619 Base-Backbone interact. energy: -1.276 local terms energy: -120.423174 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: 8.513 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -755.611713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.611713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.611713 (E_RNA) where: Base-Base interactions energy: -507.613 where: short stacking energy: -219.485 Base-Backbone interact. energy: -1.751 local terms energy: -246.247626 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -69.497 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -692.253921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.253921 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -203.947 Base-Backbone interact. energy: -0.744 local terms energy: -245.155024 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -71.226 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -618.973585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.973585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973585 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -200.862 Base-Backbone interact. energy: 1.805 local terms energy: -221.980323 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -55.579 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -560.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305649 (E_RNA) where: Base-Base interactions energy: -349.781 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.069 local terms energy: -210.454890 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -56.824 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -523.565258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565258 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -162.637 Base-Backbone interact. energy: 0.923 local terms energy: -208.062060 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -54.768 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -411.869859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.869859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.869859 (E_RNA) where: Base-Base interactions energy: -220.144 where: short stacking energy: -113.464 Base-Backbone interact. energy: -2.124 local terms energy: -189.601063 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -35.857 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -333.498623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498623 (E_RNA) where: Base-Base interactions energy: -179.541 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.672 local terms energy: -153.285522 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -14.688 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -229.112033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.112033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.112033 (E_RNA) where: Base-Base interactions energy: -85.072 where: short stacking energy: -52.916 Base-Backbone interact. energy: -1.007 local terms energy: -143.032954 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -30.293 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -201.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.562648 (E_RNA) where: Base-Base interactions energy: -60.982 where: short stacking energy: -60.051 Base-Backbone interact. energy: 1.134 local terms energy: -141.714490 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -1.250 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -182.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.176901 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -43.467 Base-Backbone interact. energy: -0.768 local terms energy: -121.922104 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: 10.217 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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -765.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.865640 (E_RNA) where: Base-Base interactions energy: -511.886 where: short stacking energy: -229.533 Base-Backbone interact. energy: -0.872 local terms energy: -253.108085 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -73.545 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -676.265116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.265116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.265116 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.379 local terms energy: -251.112275 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -68.995 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875158 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.620 local terms energy: -215.251255 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.000 (S_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: 205 Temperature: 1.050000 Total energy: -578.176499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176499 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -189.442 Base-Backbone interact. energy: -0.106 local terms energy: -204.947933 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -54.082 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.926325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926325 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -191.104 Base-Backbone interact. energy: -1.563 local terms energy: -207.324260 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -58.562 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -427.586683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.586683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.586683 (E_RNA) where: Base-Base interactions energy: -247.749 where: short stacking energy: -135.121 Base-Backbone interact. energy: 2.856 local terms energy: -182.693810 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -32.098 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -302.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.030942 (E_RNA) where: Base-Base interactions energy: -156.785 where: short stacking energy: -94.215 Base-Backbone interact. energy: 0.333 local terms energy: -145.579158 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -8.377 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -235.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.016885 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.779 local terms energy: -149.301461 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -0.880 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -207.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.963072 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -61.525 Base-Backbone interact. energy: 0.485 local terms energy: -141.744868 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -6.304 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -185.329006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.329006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.329006 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.637 local terms energy: -134.351081 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -4.046 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -760.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.179722 (E_RNA) where: Base-Base interactions energy: -508.840 where: short stacking energy: -232.151 Base-Backbone interact. energy: -0.677 local terms energy: -250.662321 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.155 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -679.286781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.286781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.286781 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -208.657 Base-Backbone interact. energy: -0.158 local terms energy: -240.597359 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -71.442 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -620.813102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.813102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.813102 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.225 local terms energy: -227.442056 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -66.856 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -574.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548090 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -175.645 Base-Backbone interact. energy: 0.143 local terms energy: -216.892541 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -57.281 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -561.826940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.826940 (E_RNA) where: Base-Base interactions energy: -343.761 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.667 local terms energy: -217.398793 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -51.703 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: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -417.391800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.391800 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.189 local terms energy: -169.971935 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -26.403 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -263.743450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.743450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.743450 (E_RNA) where: Base-Base interactions energy: -123.224 where: short stacking energy: -83.600 Base-Backbone interact. energy: 1.843 local terms energy: -142.361877 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -6.215 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -288.506150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.506150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.506150 (E_RNA) where: Base-Base interactions energy: -142.861 where: short stacking energy: -70.779 Base-Backbone interact. energy: -1.715 local terms energy: -143.930459 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -8.492 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -194.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022041 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -42.264 Base-Backbone interact. energy: -1.429 local terms energy: -129.045199 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: 7.582 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: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -192.352172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.352172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.352172 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -56.588 Base-Backbone interact. energy: -1.943 local terms energy: -130.468600 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -2.878 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -745.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.240163 (E_RNA) where: Base-Base interactions energy: -500.989 where: short stacking energy: -221.967 Base-Backbone interact. energy: -1.831 local terms energy: -242.419575 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -70.192 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -681.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.529303 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -207.693 Base-Backbone interact. energy: -0.208 local terms energy: -230.059984 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -64.068 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.821564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821564 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -192.549 Base-Backbone interact. energy: -0.491 local terms energy: -223.679744 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -55.820 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -587.529914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.529914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529914 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.401 local terms energy: -212.098007 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -46.739 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -552.960464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960464 (E_RNA) where: Base-Base interactions energy: -331.364 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.297 local terms energy: -221.300114 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -58.350 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -378.764035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.764035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.764035 (E_RNA) where: Base-Base interactions energy: -211.540 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.102 local terms energy: -167.122249 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -12.876 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -285.310203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.310203 (E_RNA) where: Base-Base interactions energy: -125.268 where: short stacking energy: -63.402 Base-Backbone interact. energy: -2.222 local terms energy: -157.820191 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -9.715 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -216.376279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376279 (E_RNA) where: Base-Base interactions energy: -75.965 where: short stacking energy: -62.483 Base-Backbone interact. energy: 0.422 local terms energy: -140.833510 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -2.637 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -191.033201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.033201 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -57.357 Base-Backbone interact. energy: -0.262 local terms energy: -124.338750 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -6.039 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -195.433656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.433656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433656 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -58.152 Base-Backbone interact. energy: -2.658 local terms energy: -121.447785 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -0.781 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -767.766734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.766734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.766734 (E_RNA) where: Base-Base interactions energy: -511.475 where: short stacking energy: -230.256 Base-Backbone interact. energy: -0.711 local terms energy: -255.581153 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -74.367 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -679.560212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.560212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.560212 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -223.337 Base-Backbone interact. energy: 3.959 local terms energy: -235.901787 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -71.984 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -640.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.546347 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -192.688 Base-Backbone interact. energy: 2.919 local terms energy: -235.909672 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -55.495 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.532037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532037 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -189.665 Base-Backbone interact. energy: -0.084 local terms energy: -210.647763 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -52.086 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -564.487731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487731 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -194.220 Base-Backbone interact. energy: -0.172 local terms energy: -201.523214 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -53.795 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -396.775507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.775507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775507 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.769 local terms energy: -153.805413 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -21.278 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -265.409317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.409317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.409317 (E_RNA) where: Base-Base interactions energy: -127.816 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.126 local terms energy: -137.467171 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -7.394 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -244.340260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340260 (E_RNA) where: Base-Base interactions energy: -112.632 where: short stacking energy: -59.105 Base-Backbone interact. energy: 3.668 local terms energy: -135.376672 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -0.274 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -208.658730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.658730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.658730 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.948 local terms energy: -135.754895 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 0.824 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -210.939660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.939660 (E_RNA) where: Base-Base interactions energy: -67.304 where: short stacking energy: -57.827 Base-Backbone interact. energy: 0.095 local terms energy: -143.730874 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: 5.437 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -750.117641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.117641 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -238.125 Base-Backbone interact. energy: 0.052 local terms energy: -248.057734 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -76.851 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -705.562967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.562967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.562967 (E_RNA) where: Base-Base interactions energy: -459.345 where: short stacking energy: -217.678 Base-Backbone interact. energy: -0.582 local terms energy: -245.636475 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -70.751 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -648.808336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.808336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.808336 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.551 local terms energy: -212.263222 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -63.689 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.673766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.673766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673766 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -173.968 Base-Backbone interact. energy: 1.434 local terms energy: -206.955303 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -46.239 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -548.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850453 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.940 local terms energy: -199.301251 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.401 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -416.829812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.829812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.829812 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -129.505 Base-Backbone interact. energy: 1.722 local terms energy: -169.789009 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -29.351 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -257.322538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.322538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.322538 (E_RNA) where: Base-Base interactions energy: -101.377 where: short stacking energy: -85.428 Base-Backbone interact. energy: 2.440 local terms energy: -158.386267 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -5.983 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -211.027135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.027135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.027135 (E_RNA) where: Base-Base interactions energy: -108.400 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.834 local terms energy: -101.793226 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 12.789 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -207.201551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.201551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.201551 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -49.017 Base-Backbone interact. energy: -0.209 local terms energy: -148.648825 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -6.686 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -184.294704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.294704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.294704 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -40.433 Base-Backbone interact. energy: -0.423 local terms energy: -135.892334 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: 2.654 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: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -768.779276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.779276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.779276 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -238.917 Base-Backbone interact. energy: -1.196 local terms energy: -246.416738 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -71.472 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -679.204622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.204622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.204622 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -203.958 Base-Backbone interact. energy: 0.124 local terms energy: -233.396529 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -67.363 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -661.870616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.870616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.870616 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -222.991 Base-Backbone interact. energy: -1.106 local terms energy: -227.934932 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -70.525 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -587.542754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542754 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -192.310 Base-Backbone interact. energy: -0.069 local terms energy: -215.372820 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -58.246 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -546.081786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.081786 (E_RNA) where: Base-Base interactions energy: -330.629 where: short stacking energy: -165.654 Base-Backbone interact. energy: -1.453 local terms energy: -214.000015 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.530 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: 210 Temperature: 1.150000 Total energy: -399.158953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.158953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.158953 (E_RNA) where: Base-Base interactions energy: -226.298 where: short stacking energy: -121.370 Base-Backbone interact. energy: 2.405 local terms energy: -175.266800 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -25.420 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -220.653913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.653913 (E_RNA) where: Base-Base interactions energy: -84.436 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.006 local terms energy: -136.212344 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: 2.599 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: 210 Temperature: 1.250000 Total energy: -224.214613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214613 (E_RNA) where: Base-Base interactions energy: -91.737 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.522 local terms energy: -131.955386 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: 1.979 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -188.777418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.777418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.777418 (E_RNA) where: Base-Base interactions energy: -61.912 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.314 local terms energy: -126.551582 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: 18.129 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -200.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.627554 (E_RNA) where: Base-Base interactions energy: -71.657 where: short stacking energy: -57.586 Base-Backbone interact. energy: 0.752 local terms energy: -129.722152 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: 8.814 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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -758.781494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.781494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.781494 (E_RNA) where: Base-Base interactions energy: -513.648 where: short stacking energy: -231.024 Base-Backbone interact. energy: 0.679 local terms energy: -245.811806 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -70.071 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -686.205832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.205832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.205832 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -204.342 Base-Backbone interact. energy: 0.242 local terms energy: -244.614929 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -69.060 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -679.113550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.113550 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.213 local terms energy: -242.366280 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -70.872 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -607.118205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.118205 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -195.476 Base-Backbone interact. energy: -0.224 local terms energy: -218.441504 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -67.636 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -569.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456257 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.444 local terms energy: -219.209418 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -48.594 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -370.686489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.686489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.686489 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -109.259 Base-Backbone interact. energy: 2.132 local terms energy: -166.088666 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -19.198 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -240.382384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.382384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.382384 (E_RNA) where: Base-Base interactions energy: -84.463 where: short stacking energy: -72.013 Base-Backbone interact. energy: 0.392 local terms energy: -156.311057 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -4.730 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -232.972503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.972503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.972503 (E_RNA) where: Base-Base interactions energy: -102.859 where: short stacking energy: -94.427 Base-Backbone interact. energy: 0.988 local terms energy: -131.101522 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -16.290 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -191.602971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.602971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.602971 (E_RNA) where: Base-Base interactions energy: -58.666 where: short stacking energy: -38.683 Base-Backbone interact. energy: 1.161 local terms energy: -134.097032 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: 3.654 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -197.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.283582 (E_RNA) where: Base-Base interactions energy: -68.366 where: short stacking energy: -52.377 Base-Backbone interact. energy: -0.274 local terms energy: -128.642915 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: 14.239 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -768.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.068821 (E_RNA) where: Base-Base interactions energy: -512.557 where: short stacking energy: -223.499 Base-Backbone interact. energy: 2.045 local terms energy: -257.556086 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -71.780 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -678.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.786533 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.195 local terms energy: -229.649700 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -69.164 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -681.160116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.160116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.160116 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -211.405 Base-Backbone interact. energy: -0.484 local terms energy: -245.962165 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -72.324 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -598.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983211 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -191.594 Base-Backbone interact. energy: -0.461 local terms energy: -210.828029 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -64.932 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -557.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011850 (E_RNA) where: Base-Base interactions energy: -338.845 where: short stacking energy: -172.959 Base-Backbone interact. energy: 0.778 local terms energy: -218.945192 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -38.990 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -375.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637857 (E_RNA) where: Base-Base interactions energy: -226.275 where: short stacking energy: -98.547 Base-Backbone interact. energy: -2.019 local terms energy: -147.343977 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -21.050 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -251.219116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.219116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.219116 (E_RNA) where: Base-Base interactions energy: -92.985 where: short stacking energy: -48.181 Base-Backbone interact. energy: -1.083 local terms energy: -157.151012 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: 2.099 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -201.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.448985 (E_RNA) where: Base-Base interactions energy: -64.799 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.805 local terms energy: -135.845248 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: 5.313 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -196.941266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.941266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.941266 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -51.427 Base-Backbone interact. energy: -1.000 local terms energy: -130.003401 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -4.425 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -221.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.548270 (E_RNA) where: Base-Base interactions energy: -89.112 where: short stacking energy: -57.142 Base-Backbone interact. energy: 0.245 local terms energy: -132.681403 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: 5.719 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -768.532511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.532511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.532511 (E_RNA) where: Base-Base interactions energy: -510.179 where: short stacking energy: -228.879 Base-Backbone interact. energy: -0.812 local terms energy: -257.541182 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -75.709 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -677.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.887715 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -212.774 Base-Backbone interact. energy: -0.245 local terms energy: -234.858830 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -70.065 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -669.083838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.083838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.083838 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -206.407 Base-Backbone interact. energy: -2.492 local terms energy: -244.828184 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -68.930 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.662377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.662377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662377 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -182.413 Base-Backbone interact. energy: -0.291 local terms energy: -212.747777 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -25.962 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -555.466895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466895 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.627 local terms energy: -191.360172 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -45.150 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -414.906555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.906555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.906555 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -117.992 Base-Backbone interact. energy: -1.430 local terms energy: -173.928504 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -30.420 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -243.125694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.125694 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.975 local terms energy: -137.999773 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: 6.542 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -211.793659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.793659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.793659 (E_RNA) where: Base-Base interactions energy: -73.968 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.854 local terms energy: -136.971078 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: 2.812 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -239.044583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.044583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.044583 (E_RNA) where: Base-Base interactions energy: -90.565 where: short stacking energy: -60.057 Base-Backbone interact. energy: 0.255 local terms energy: -148.734769 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -2.986 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -184.967267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.967267 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -46.095 Base-Backbone interact. energy: 0.115 local terms energy: -134.674388 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: 5.532 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -760.015456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.015456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.015456 (E_RNA) where: Base-Base interactions energy: -529.667 where: short stacking energy: -236.237 Base-Backbone interact. energy: -1.351 local terms energy: -228.997622 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -70.527 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -666.689879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.689879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.689879 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -198.867 Base-Backbone interact. energy: -0.081 local terms energy: -249.224020 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -71.825 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -665.902478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.902478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.902478 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.146 local terms energy: -226.237344 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -69.961 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -573.245250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245250 (E_RNA) where: Base-Base interactions energy: -364.226 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.352 local terms energy: -208.667072 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.245 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: 214 Temperature: 1.100000 Total energy: -563.058870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058870 (E_RNA) where: Base-Base interactions energy: -349.893 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.403 local terms energy: -212.763131 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -59.974 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -439.569159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.569159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.569159 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -125.239 Base-Backbone interact. energy: -1.319 local terms energy: -190.782339 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -35.564 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -250.674947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.674947 (E_RNA) where: Base-Base interactions energy: -94.931 where: short stacking energy: -64.148 Base-Backbone interact. energy: 0.343 local terms energy: -156.087220 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -4.581 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -223.077911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077911 (E_RNA) where: Base-Base interactions energy: -91.703 where: short stacking energy: -76.287 Base-Backbone interact. energy: 0.374 local terms energy: -131.749403 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -2.112 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -279.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.733312 (E_RNA) where: Base-Base interactions energy: -124.153 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.521 local terms energy: -155.059166 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -9.704 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -186.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.540956 (E_RNA) where: Base-Base interactions energy: -62.632 where: short stacking energy: -26.622 Base-Backbone interact. energy: 5.076 local terms energy: -128.985049 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -18.965 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -762.576445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.576445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.576445 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -234.617 Base-Backbone interact. energy: -0.341 local terms energy: -245.685912 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -74.508 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -689.346302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.346302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.346302 (E_RNA) where: Base-Base interactions energy: -452.945 where: short stacking energy: -209.203 Base-Backbone interact. energy: 2.486 local terms energy: -238.887701 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -70.036 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -640.017599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.017599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.017599 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -195.221 Base-Backbone interact. energy: -0.714 local terms energy: -224.503086 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -66.789 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -580.778780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778780 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -195.390 Base-Backbone interact. energy: -0.538 local terms energy: -208.157525 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -60.224 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.903304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903304 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -182.649 Base-Backbone interact. energy: -0.818 local terms energy: -216.640570 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -58.066 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -397.679721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.679721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.679721 (E_RNA) where: Base-Base interactions energy: -225.424 where: short stacking energy: -123.212 Base-Backbone interact. energy: 0.599 local terms energy: -172.855215 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -31.682 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -296.766803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.766803 (E_RNA) where: Base-Base interactions energy: -142.806 where: short stacking energy: -76.036 Base-Backbone interact. energy: -0.719 local terms energy: -153.241614 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -29.120 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -246.168508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.168508 (E_RNA) where: Base-Base interactions energy: -103.081 where: short stacking energy: -60.465 Base-Backbone interact. energy: -0.802 local terms energy: -142.285795 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -11.153 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -215.343174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.343174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.343174 (E_RNA) where: Base-Base interactions energy: -82.654 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.385 local terms energy: -132.304350 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: 2.517 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -191.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.952516 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -57.222 Base-Backbone interact. energy: 0.632 local terms energy: -119.294600 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 0.755 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -769.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.134705 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -235.902 Base-Backbone interact. energy: -1.608 local terms energy: -255.151783 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -76.999 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -700.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.177828 (E_RNA) where: Base-Base interactions energy: -468.674 where: short stacking energy: -215.647 Base-Backbone interact. energy: -0.453 local terms energy: -231.050522 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -63.576 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: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -665.702866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.702866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.702866 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -203.246 Base-Backbone interact. energy: 0.242 local terms energy: -243.863119 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -67.049 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: 216 Temperature: 1.050000 Total energy: -598.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923545 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -186.461 Base-Backbone interact. energy: 0.056 local terms energy: -220.865038 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -57.139 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.067224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067224 (E_RNA) where: Base-Base interactions energy: -373.307 where: short stacking energy: -189.021 Base-Backbone interact. energy: -0.029 local terms energy: -201.731433 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -53.725 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: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -414.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.002953 (E_RNA) where: Base-Base interactions energy: -231.872 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.460 local terms energy: -181.671023 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -37.230 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -337.042744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.042744 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -102.410 Base-Backbone interact. energy: 0.926 local terms energy: -159.129719 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -18.762 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -218.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.497330 (E_RNA) where: Base-Base interactions energy: -78.712 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.840 local terms energy: -138.945909 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: 6.329 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -213.011449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011449 (E_RNA) where: Base-Base interactions energy: -96.505 where: short stacking energy: -70.234 Base-Backbone interact. energy: 1.620 local terms energy: -118.127258 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: 0.934 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: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -199.245717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.245717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.245717 (E_RNA) where: Base-Base interactions energy: -53.508 where: short stacking energy: -52.499 Base-Backbone interact. energy: 0.839 local terms energy: -146.576497 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -0.218 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -770.044650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.044650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.044650 (E_RNA) where: Base-Base interactions energy: -515.021 where: short stacking energy: -229.204 Base-Backbone interact. energy: -0.390 local terms energy: -254.632885 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -73.605 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -657.661149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.661149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.661149 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -196.225 Base-Backbone interact. energy: -1.330 local terms energy: -229.581195 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -63.992 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -645.155433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.155433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.155433 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -188.549 Base-Backbone interact. energy: -1.136 local terms energy: -223.941650 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -66.897 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -587.160305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160305 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -184.780 Base-Backbone interact. energy: -1.255 local terms energy: -211.394128 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -64.254 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: 217 Temperature: 1.100000 Total energy: -570.666134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.666134 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -179.659 Base-Backbone interact. energy: 0.269 local terms energy: -225.705017 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -59.707 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -391.410006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.410006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.410006 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.436 local terms energy: -162.540424 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -19.973 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -334.265869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265869 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -88.155 Base-Backbone interact. energy: -2.249 local terms energy: -153.377151 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -10.924 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -208.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.012514 (E_RNA) where: Base-Base interactions energy: -62.480 where: short stacking energy: -56.550 Base-Backbone interact. energy: -2.154 local terms energy: -143.378657 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -8.530 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -197.243273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243273 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.947 local terms energy: -125.926334 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: 1.399 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -189.020818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.020818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.020818 (E_RNA) where: Base-Base interactions energy: -74.687 where: short stacking energy: -62.736 Base-Backbone interact. energy: -1.637 local terms energy: -112.696887 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -7.275 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -771.069642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.069642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.069642 (E_RNA) where: Base-Base interactions energy: -510.716 where: short stacking energy: -233.360 Base-Backbone interact. energy: -0.632 local terms energy: -259.721570 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -75.492 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -669.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.805535 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -212.563 Base-Backbone interact. energy: 0.101 local terms energy: -243.666101 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -72.290 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -669.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.751043 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -213.023 Base-Backbone interact. energy: 0.529 local terms energy: -227.036081 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -72.763 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -595.112411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112411 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -191.572 Base-Backbone interact. energy: 0.089 local terms energy: -212.700489 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -57.451 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -555.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902009 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.246 local terms energy: -207.040360 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -55.284 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -383.267679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.267679 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -138.614 Base-Backbone interact. energy: -1.027 local terms energy: -165.285151 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -30.095 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -341.687713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687713 (E_RNA) where: Base-Base interactions energy: -173.494 where: short stacking energy: -85.859 Base-Backbone interact. energy: 2.709 local terms energy: -170.902800 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -25.531 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -222.770462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.770462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770462 (E_RNA) where: Base-Base interactions energy: -107.773 where: short stacking energy: -65.848 Base-Backbone interact. energy: -2.847 local terms energy: -112.150648 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: 10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -202.044149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.044149 (E_RNA) where: Base-Base interactions energy: -62.392 where: short stacking energy: -56.918 Base-Backbone interact. energy: 1.617 local terms energy: -141.268660 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -24.115 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -198.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.725617 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -46.954 Base-Backbone interact. energy: 1.957 local terms energy: -127.680680 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 7.576 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -762.616113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.616113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.616113 (E_RNA) where: Base-Base interactions energy: -509.478 where: short stacking energy: -235.961 Base-Backbone interact. energy: -0.755 local terms energy: -252.383004 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -74.200 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -706.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.430948 (E_RNA) where: Base-Base interactions energy: -462.872 where: short stacking energy: -211.965 Base-Backbone interact. energy: -0.208 local terms energy: -243.350976 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -67.944 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -654.168988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.168988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.168988 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -192.256 Base-Backbone interact. energy: -0.307 local terms energy: -250.675850 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -67.921 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: 219 Temperature: 1.050000 Total energy: -592.222204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222204 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -184.549 Base-Backbone interact. energy: -0.715 local terms energy: -225.783128 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -60.362 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -611.078610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078610 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -174.097 Base-Backbone interact. energy: 0.213 local terms energy: -219.979670 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -53.350 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -362.644410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.644410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.644410 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -95.324 Base-Backbone interact. energy: -1.066 local terms energy: -158.689122 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -12.831 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: 219 Temperature: 1.200000 Total energy: -350.794506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.794506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.794506 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -91.303 Base-Backbone interact. energy: 0.103 local terms energy: -145.081285 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -14.716 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -224.130865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.130865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130865 (E_RNA) where: Base-Base interactions energy: -89.756 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.394 local terms energy: -133.980459 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -12.945 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -200.294453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.294453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.294453 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -48.238 Base-Backbone interact. energy: 1.170 local terms energy: -129.660734 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -2.897 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -185.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.950126 (E_RNA) where: Base-Base interactions energy: -67.898 where: short stacking energy: -53.352 Base-Backbone interact. energy: 0.321 local terms energy: -118.372949 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: 6.061 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -761.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.506333 (E_RNA) where: Base-Base interactions energy: -515.713 where: short stacking energy: -234.545 Base-Backbone interact. energy: 0.422 local terms energy: -246.215007 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -75.293 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -674.586811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.586811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.586811 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.374 local terms energy: -227.375293 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -58.124 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -691.573877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.573877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.573877 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.601 local terms energy: -256.356406 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -75.219 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -596.486879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486879 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -188.709 Base-Backbone interact. energy: -0.114 local terms energy: -222.726068 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -66.990 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -598.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975218 (E_RNA) where: Base-Base interactions energy: -367.682 where: short stacking energy: -170.267 Base-Backbone interact. energy: -1.854 local terms energy: -229.439670 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -56.777 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -352.190445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.190445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.190445 (E_RNA) where: Base-Base interactions energy: -208.772 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.523 local terms energy: -142.895635 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -9.173 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: 220 Temperature: 1.200000 Total energy: -235.605879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.605879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.605879 (E_RNA) where: Base-Base interactions energy: -91.924 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.828 local terms energy: -142.853535 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -3.574 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -338.695755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.695755 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.470 local terms energy: -164.492932 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -20.598 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -203.436523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436523 (E_RNA) where: Base-Base interactions energy: -82.082 where: short stacking energy: -69.988 Base-Backbone interact. energy: -1.018 local terms energy: -120.336258 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -5.736 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -203.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.595367 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.952 local terms energy: -135.357765 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -7.090 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -752.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.690365 (E_RNA) where: Base-Base interactions energy: -503.987 where: short stacking energy: -213.008 Base-Backbone interact. energy: -0.711 local terms energy: -247.992684 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -73.783 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -680.976071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.976071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.976071 (E_RNA) where: Base-Base interactions energy: -445.363 where: short stacking energy: -218.128 Base-Backbone interact. energy: -0.412 local terms energy: -235.200656 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -69.598 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -662.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.783528 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -212.260 Base-Backbone interact. energy: -0.307 local terms energy: -228.743755 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -69.545 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.442402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442402 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.229 local terms energy: -219.856052 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -59.096 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: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -604.148339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148339 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.585 local terms energy: -213.535171 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -44.965 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -327.578118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.578118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578118 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -106.881 Base-Backbone interact. energy: 0.325 local terms energy: -145.337763 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -18.173 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: 221 Temperature: 1.200000 Total energy: -224.980664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.980664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980664 (E_RNA) where: Base-Base interactions energy: -83.881 where: short stacking energy: -61.011 Base-Backbone interact. energy: -2.605 local terms energy: -138.494589 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: 1.732 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -342.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.453338 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.851 local terms energy: -148.149491 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -11.362 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -188.204023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.204023 (E_RNA) where: Base-Base interactions energy: -60.867 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.776 local terms energy: -126.560903 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: 1.890 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -199.458017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.458017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.458017 (E_RNA) where: Base-Base interactions energy: -51.414 where: short stacking energy: -40.403 Base-Backbone interact. energy: 0.458 local terms energy: -148.502473 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -2.226 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -763.076999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.076999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.076999 (E_RNA) where: Base-Base interactions energy: -514.526 where: short stacking energy: -230.297 Base-Backbone interact. energy: -1.243 local terms energy: -247.307592 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -73.722 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -675.742647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.742647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.742647 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -200.692 Base-Backbone interact. energy: -0.308 local terms energy: -228.123142 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -62.829 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -646.583726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.583726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.583726 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.316 local terms energy: -239.046989 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -62.553 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -628.373853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.373853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373853 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -204.366 Base-Backbone interact. energy: -0.202 local terms energy: -238.821784 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -67.377 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -607.573058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573058 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -185.531 Base-Backbone interact. energy: 0.337 local terms energy: -210.623526 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -54.043 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -320.152614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.152614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.152614 (E_RNA) where: Base-Base interactions energy: -166.590 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.816 local terms energy: -152.746380 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -16.130 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -357.653155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.653155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653155 (E_RNA) where: Base-Base interactions energy: -176.917 where: short stacking energy: -97.230 Base-Backbone interact. energy: -2.039 local terms energy: -178.697049 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -19.250 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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -209.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237094 (E_RNA) where: Base-Base interactions energy: -70.078 where: short stacking energy: -68.289 Base-Backbone interact. energy: 4.148 local terms energy: -143.307099 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -1.992 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -198.457334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.457334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.457334 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.686 local terms energy: -139.512554 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: 5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -185.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.089281 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -48.400 Base-Backbone interact. energy: 0.269 local terms energy: -111.993410 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: 3.757 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -767.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.726046 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -234.980 Base-Backbone interact. energy: 2.144 local terms energy: -254.310407 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -78.568 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -679.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.331114 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -181.347 Base-Backbone interact. energy: 0.842 local terms energy: -228.230981 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -55.460 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -666.904367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.904367 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -221.511 Base-Backbone interact. energy: 1.228 local terms energy: -244.837902 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -71.577 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -623.159055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.159055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.159055 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -188.116 Base-Backbone interact. energy: -0.100 local terms energy: -228.679765 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -59.344 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: 223 Temperature: 1.100000 Total energy: -601.694842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694842 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -199.797 Base-Backbone interact. energy: -0.533 local terms energy: -225.030333 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -61.253 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: 223 Temperature: 1.150000 Total energy: -365.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598473 (E_RNA) where: Base-Base interactions energy: -204.138 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.938 local terms energy: -160.522104 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -20.361 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -339.391256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.391256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391256 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.536 local terms energy: -166.293006 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -12.434 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -231.671435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671435 (E_RNA) where: Base-Base interactions energy: -89.093 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.199 local terms energy: -142.380143 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: 2.715 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -237.630716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.630716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.630716 (E_RNA) where: Base-Base interactions energy: -91.734 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.536 local terms energy: -145.360642 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -9.007 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -221.969317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.969317 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -50.720 Base-Backbone interact. energy: -1.809 local terms energy: -150.532135 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: 2.293 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -776.454760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.454760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.454760 (E_RNA) where: Base-Base interactions energy: -526.216 where: short stacking energy: -242.631 Base-Backbone interact. energy: -0.233 local terms energy: -250.006181 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -76.334 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -692.505803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.505803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.505803 (E_RNA) where: Base-Base interactions energy: -451.062 where: short stacking energy: -206.955 Base-Backbone interact. energy: -0.450 local terms energy: -240.994263 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -61.680 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -645.467313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.467313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.467313 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -205.884 Base-Backbone interact. energy: -0.123 local terms energy: -232.010965 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -65.616 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -617.282117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.282117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.282117 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.934 local terms energy: -221.377991 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -62.385 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -545.610061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610061 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.262 local terms energy: -216.359225 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -53.671 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -376.748161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.748161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748161 (E_RNA) where: Base-Base interactions energy: -193.997 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.547 local terms energy: -182.204666 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -25.414 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -234.957508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.957508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.957508 (E_RNA) where: Base-Base interactions energy: -101.422 where: short stacking energy: -54.457 Base-Backbone interact. energy: 0.907 local terms energy: -134.442719 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: 5.860 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -312.052084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.052084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.052084 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -83.285 Base-Backbone interact. energy: 1.674 local terms energy: -156.540476 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -12.205 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -199.101670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101670 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.469 local terms energy: -130.446605 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -7.102 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -200.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.054035 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -58.443 Base-Backbone interact. energy: -0.812 local terms energy: -138.502449 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -0.112 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: 225 Temperature: 0.900000 Total energy: -766.569432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.569432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.569432 (E_RNA) where: Base-Base interactions energy: -523.920 where: short stacking energy: -236.463 Base-Backbone interact. energy: 0.596 local terms energy: -243.245876 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -681.915482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.915482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.915482 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.067 local terms energy: -236.339714 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -60.731 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -678.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.775674 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -212.685 Base-Backbone interact. energy: 0.560 local terms energy: -240.578257 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -64.930 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -593.096377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096377 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -181.204 Base-Backbone interact. energy: -0.144 local terms energy: -223.477879 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -57.724 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -569.205400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.205400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205400 (E_RNA) where: Base-Base interactions energy: -381.109 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.097 local terms energy: -187.998896 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -50.964 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -339.989604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.989604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.989604 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -90.558 Base-Backbone interact. energy: 0.419 local terms energy: -155.565107 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -9.896 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -245.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.123417 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.459 local terms energy: -143.507882 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -10.523 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -292.906961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.906961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.906961 (E_RNA) where: Base-Base interactions energy: -163.622 where: short stacking energy: -94.974 Base-Backbone interact. energy: 0.539 local terms energy: -129.823427 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -9.432 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -205.349923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349923 (E_RNA) where: Base-Base interactions energy: -64.432 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.124 local terms energy: -140.794557 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: 5.627 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -200.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.238634 (E_RNA) where: Base-Base interactions energy: -73.503 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.171 local terms energy: -126.564653 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: 0.361 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -770.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.252520 (E_RNA) where: Base-Base interactions energy: -512.665 where: short stacking energy: -240.822 Base-Backbone interact. energy: 0.062 local terms energy: -257.648919 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -75.708 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -700.845313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.845313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.845313 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -200.448 Base-Backbone interact. energy: -0.383 local terms energy: -248.180272 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -65.419 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -670.239708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.239708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.239708 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -219.923 Base-Backbone interact. energy: -0.135 local terms energy: -231.194357 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -67.704 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -595.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435736 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.241 local terms energy: -216.318167 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -64.456 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180897 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -184.816 Base-Backbone interact. energy: -0.170 local terms energy: -190.329896 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -355.885805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.885805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.885805 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -102.327 Base-Backbone interact. energy: -1.791 local terms energy: -169.198639 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -34.789 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -289.926632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.926632 (E_RNA) where: Base-Base interactions energy: -127.474 where: short stacking energy: -82.289 Base-Backbone interact. energy: -1.353 local terms energy: -161.099747 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -9.813 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -198.759068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.759068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.759068 (E_RNA) where: Base-Base interactions energy: -65.167 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.083 local terms energy: -133.508698 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: 4.885 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -201.485947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.485947 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -62.683 Base-Backbone interact. energy: 0.166 local terms energy: -130.726527 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -2.181 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -190.797619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.797619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.797619 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.930 local terms energy: -123.063304 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: 4.806 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -760.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.909692 (E_RNA) where: Base-Base interactions energy: -508.670 where: short stacking energy: -227.984 Base-Backbone interact. energy: -0.309 local terms energy: -251.930714 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -71.318 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -702.720923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.720923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.720923 (E_RNA) where: Base-Base interactions energy: -456.296 where: short stacking energy: -225.101 Base-Backbone interact. energy: -0.103 local terms energy: -246.321649 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -72.620 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -644.863492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.863492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.863492 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -213.485 Base-Backbone interact. energy: 0.609 local terms energy: -233.898485 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -61.368 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: 227 Temperature: 1.050000 Total energy: -612.000091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000091 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -179.505 Base-Backbone interact. energy: 0.077 local terms energy: -226.563531 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -56.621 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: 227 Temperature: 1.100000 Total energy: -548.960502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960502 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.382 local terms energy: -200.511998 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -56.034 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -307.520952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.520952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.520952 (E_RNA) where: Base-Base interactions energy: -139.513 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.599 local terms energy: -167.409617 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -3.190 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: 227 Temperature: 1.200000 Total energy: -323.471050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471050 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -98.217 Base-Backbone interact. energy: -0.983 local terms energy: -159.304592 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -11.395 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -214.509186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509186 (E_RNA) where: Base-Base interactions energy: -58.476 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.714 local terms energy: -155.319863 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -4.994 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -195.320528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320528 (E_RNA) where: Base-Base interactions energy: -73.095 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.474 local terms energy: -121.752118 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -0.586 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -173.560790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.560790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.560790 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.915 local terms energy: -117.184877 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 7.240 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -756.690178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.690178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.690178 (E_RNA) where: Base-Base interactions energy: -499.102 where: short stacking energy: -229.620 Base-Backbone interact. energy: -0.624 local terms energy: -256.964169 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -76.254 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -706.865548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.865548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.865548 (E_RNA) where: Base-Base interactions energy: -471.333 where: short stacking energy: -219.561 Base-Backbone interact. energy: -0.243 local terms energy: -235.289546 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -70.558 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -691.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.296664 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -231.277 Base-Backbone interact. energy: 0.795 local terms energy: -247.125745 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -73.241 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -617.246546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.246546 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -188.231 Base-Backbone interact. energy: -0.023 local terms energy: -230.624647 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -54.389 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -535.029369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029369 (E_RNA) where: Base-Base interactions energy: -337.072 where: short stacking energy: -151.967 Base-Backbone interact. energy: 0.137 local terms energy: -198.094933 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -43.325 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -319.615777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.615777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615777 (E_RNA) where: Base-Base interactions energy: -164.830 where: short stacking energy: -90.190 Base-Backbone interact. energy: -1.673 local terms energy: -153.112291 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -4.524 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: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -310.997406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.997406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.997406 (E_RNA) where: Base-Base interactions energy: -142.515 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.544 local terms energy: -167.938751 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -13.198 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -212.812595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.812595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.812595 (E_RNA) where: Base-Base interactions energy: -79.712 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.979 local terms energy: -132.121446 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: 3.539 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -205.414407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.414407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.414407 (E_RNA) where: Base-Base interactions energy: -80.191 where: short stacking energy: -69.305 Base-Backbone interact. energy: -2.250 local terms energy: -122.972481 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -3.663 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -185.176746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.176746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.176746 (E_RNA) where: Base-Base interactions energy: -68.812 where: short stacking energy: -43.440 Base-Backbone interact. energy: 0.394 local terms energy: -116.758573 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 8.208 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -753.712724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.712724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.712724 (E_RNA) where: Base-Base interactions energy: -500.991 where: short stacking energy: -226.871 Base-Backbone interact. energy: -1.118 local terms energy: -251.603661 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -76.527 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -681.415312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.415312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.415312 (E_RNA) where: Base-Base interactions energy: -453.380 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.224 local terms energy: -227.811866 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -67.003 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -669.671564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.671564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.671564 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -216.856 Base-Backbone interact. energy: -0.221 local terms energy: -233.680457 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -73.873 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: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -626.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.269700 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.242 local terms energy: -222.906215 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -59.689 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: 229 Temperature: 1.100000 Total energy: -520.124468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124468 (E_RNA) where: Base-Base interactions energy: -323.305 where: short stacking energy: -165.782 Base-Backbone interact. energy: 1.446 local terms energy: -198.265076 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -45.956 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: 229 Temperature: 1.150000 Total energy: -343.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.575190 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.858 local terms energy: -166.791776 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.603 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -320.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382132 (E_RNA) where: Base-Base interactions energy: -161.977 where: short stacking energy: -96.320 Base-Backbone interact. energy: -0.972 local terms energy: -157.433434 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -13.691 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -203.283631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.283631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.283631 (E_RNA) where: Base-Base interactions energy: -72.570 where: short stacking energy: -56.368 Base-Backbone interact. energy: -1.211 local terms energy: -129.502371 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: 2.994 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -198.260729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.260729 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -44.015 Base-Backbone interact. energy: -0.705 local terms energy: -133.808875 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -23.743 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -202.541844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.541844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.541844 (E_RNA) where: Base-Base interactions energy: -73.498 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.880 local terms energy: -128.164004 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -6.415 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -758.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.397791 (E_RNA) where: Base-Base interactions energy: -496.521 where: short stacking energy: -220.962 Base-Backbone interact. energy: -0.789 local terms energy: -261.087782 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -683.539632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.539632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.539632 (E_RNA) where: Base-Base interactions energy: -457.281 where: short stacking energy: -205.383 Base-Backbone interact. energy: -0.329 local terms energy: -225.930119 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -64.388 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -648.739141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.739141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.739141 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -188.917 Base-Backbone interact. energy: -0.431 local terms energy: -241.271573 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -58.026 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -590.810430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810430 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -184.732 Base-Backbone interact. energy: 0.044 local terms energy: -227.773765 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -60.760 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -519.716442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716442 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.723 local terms energy: -195.172930 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -47.357 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: 230 Temperature: 1.150000 Total energy: -353.403487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.403487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.403487 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -108.051 Base-Backbone interact. energy: 2.320 local terms energy: -174.727173 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -23.679 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -308.313500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.313500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.313500 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -84.871 Base-Backbone interact. energy: 0.293 local terms energy: -145.347122 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -3.164 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -230.569482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.569482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.569482 (E_RNA) where: Base-Base interactions energy: -97.490 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.576 local terms energy: -132.503382 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -7.880 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -211.895712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.895712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.895712 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -46.305 Base-Backbone interact. energy: 0.600 local terms energy: -147.304712 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: 0.442 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -210.216670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.216670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.216670 (E_RNA) where: Base-Base interactions energy: -87.536 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.852 local terms energy: -121.828768 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -1.911 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -765.610411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.610411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.610411 (E_RNA) where: Base-Base interactions energy: -510.582 where: short stacking energy: -243.725 Base-Backbone interact. energy: -2.114 local terms energy: -252.914858 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -78.444 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -695.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.981423 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -210.019 Base-Backbone interact. energy: -0.036 local terms energy: -241.624999 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -62.079 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -651.622881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.622881 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -200.598 Base-Backbone interact. energy: 1.704 local terms energy: -218.098325 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -59.487 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -586.428460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428460 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.237 local terms energy: -231.123243 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -57.032 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -504.802793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.802793 (E_RNA) where: Base-Base interactions energy: -317.256 where: short stacking energy: -161.758 Base-Backbone interact. energy: -1.082 local terms energy: -186.465318 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -48.001 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -359.256940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.256940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.256940 (E_RNA) where: Base-Base interactions energy: -179.478 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.460 local terms energy: -179.318252 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -298.839887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.839887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.839887 (E_RNA) where: Base-Base interactions energy: -154.363 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.788 local terms energy: -143.688990 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -13.370 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -211.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.243775 (E_RNA) where: Base-Base interactions energy: -75.029 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.153 local terms energy: -136.062118 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -7.831 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -226.227959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.227959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.227959 (E_RNA) where: Base-Base interactions energy: -86.980 where: short stacking energy: -48.251 Base-Backbone interact. energy: -1.207 local terms energy: -138.040678 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: 2.946 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -173.207419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.207419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.207419 (E_RNA) where: Base-Base interactions energy: -58.684 where: short stacking energy: -56.371 Base-Backbone interact. energy: 2.722 local terms energy: -117.245108 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: 3.282 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -766.206396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.206396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.206396 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -234.523 Base-Backbone interact. energy: -1.110 local terms energy: -260.660025 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -80.506 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -691.733401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.733401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.733401 (E_RNA) where: Base-Base interactions energy: -455.236 where: short stacking energy: -201.546 Base-Backbone interact. energy: -0.224 local terms energy: -236.273502 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -60.874 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -654.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270974 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -204.302 Base-Backbone interact. energy: -0.490 local terms energy: -233.376554 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -64.382 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: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -571.006324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006324 (E_RNA) where: Base-Base interactions energy: -348.933 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.378 local terms energy: -221.695736 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -55.923 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -495.620382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.620382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620382 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.189 local terms energy: -181.558677 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -36.732 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -353.902530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.902530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.902530 (E_RNA) where: Base-Base interactions energy: -190.816 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.533 local terms energy: -162.553252 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -15.237 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -266.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516646 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -67.447 Base-Backbone interact. energy: 2.848 local terms energy: -161.956523 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -22.035 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -281.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.343135 (E_RNA) where: Base-Base interactions energy: -163.541 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.959 local terms energy: -116.843389 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -10.309 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -215.723200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.723200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.723200 (E_RNA) where: Base-Base interactions energy: -94.562 where: short stacking energy: -61.193 Base-Backbone interact. energy: 2.602 local terms energy: -123.763507 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: 5.425 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -183.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.281987 (E_RNA) where: Base-Base interactions energy: -56.792 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.878 local terms energy: -125.612509 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: 9.505 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -756.322458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.322458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.322458 (E_RNA) where: Base-Base interactions energy: -506.343 where: short stacking energy: -225.257 Base-Backbone interact. energy: -0.194 local terms energy: -249.785219 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -73.752 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -671.236225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.236225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.236225 (E_RNA) where: Base-Base interactions energy: -455.647 where: short stacking energy: -202.691 Base-Backbone interact. energy: -0.331 local terms energy: -215.258064 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -61.360 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -627.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.232820 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -207.304 Base-Backbone interact. energy: -0.324 local terms energy: -216.645996 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -59.090 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -593.166759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166759 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.266 local terms energy: -215.108405 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -61.328 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -470.849195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849195 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.621 local terms energy: -166.839779 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -30.169 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -363.916932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.916932 (E_RNA) where: Base-Base interactions energy: -210.208 where: short stacking energy: -109.194 Base-Backbone interact. energy: 2.692 local terms energy: -156.401179 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -23.090 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -297.992643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.992643 (E_RNA) where: Base-Base interactions energy: -148.500 where: short stacking energy: -92.051 Base-Backbone interact. energy: 2.650 local terms energy: -152.142649 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -3.762 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -276.060741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.060741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060741 (E_RNA) where: Base-Base interactions energy: -129.620 where: short stacking energy: -86.025 Base-Backbone interact. energy: 0.498 local terms energy: -146.939438 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -195.846568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.846568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.846568 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.770 local terms energy: -127.058112 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -0.750 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -182.067867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.067867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.067867 (E_RNA) where: Base-Base interactions energy: -55.316 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.402 local terms energy: -126.350241 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 11.552 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -772.592229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.592229 (E_RNA) where: Base-Base interactions energy: -505.166 where: short stacking energy: -234.393 Base-Backbone interact. energy: 0.111 local terms energy: -267.537050 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -75.488 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -679.239425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.239425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.239425 (E_RNA) where: Base-Base interactions energy: -449.711 where: short stacking energy: -206.846 Base-Backbone interact. energy: -0.438 local terms energy: -229.090641 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -61.331 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -607.148141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148141 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.382 local terms energy: -224.901395 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -61.720 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -596.464351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464351 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -179.003 Base-Backbone interact. energy: -0.410 local terms energy: -212.376726 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -59.226 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -479.129063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129063 (E_RNA) where: Base-Base interactions energy: -284.238 where: short stacking energy: -135.109 Base-Backbone interact. energy: -1.725 local terms energy: -193.165826 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -29.114 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -373.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.404519 (E_RNA) where: Base-Base interactions energy: -203.094 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.117 local terms energy: -170.193901 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -15.663 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -302.677167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.677167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.677167 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.598 local terms energy: -155.242960 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -16.392 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -217.334687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.334687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334687 (E_RNA) where: Base-Base interactions energy: -91.513 where: short stacking energy: -64.947 Base-Backbone interact. energy: 2.543 local terms energy: -128.365190 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -0.161 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -198.807456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.807456 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -56.813 Base-Backbone interact. energy: 0.812 local terms energy: -132.067043 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -3.201 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -180.121567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.121567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.121567 (E_RNA) where: Base-Base interactions energy: -53.206 where: short stacking energy: -39.182 Base-Backbone interact. energy: 0.169 local terms energy: -127.084415 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: 5.249 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -756.991859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.991859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.991859 (E_RNA) where: Base-Base interactions energy: -501.207 where: short stacking energy: -217.551 Base-Backbone interact. energy: -0.403 local terms energy: -255.381702 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -74.247 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -679.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.336335 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -207.224 Base-Backbone interact. energy: -0.321 local terms energy: -235.428471 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -63.619 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -587.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830576 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -193.685 Base-Backbone interact. energy: -1.275 local terms energy: -227.485883 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -52.136 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -598.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757191 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -179.845 Base-Backbone interact. energy: 0.283 local terms energy: -228.311512 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -61.254 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: 235 Temperature: 1.100000 Total energy: -444.183610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.183610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183610 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.635 local terms energy: -189.271127 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -28.645 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -345.945860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.945860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.945860 (E_RNA) where: Base-Base interactions energy: -183.825 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.460 local terms energy: -161.661144 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -12.844 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -332.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309949 (E_RNA) where: Base-Base interactions energy: -178.724 where: short stacking energy: -101.014 Base-Backbone interact. energy: 2.960 local terms energy: -156.546170 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -16.170 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -228.036756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.036756 (E_RNA) where: Base-Base interactions energy: -78.943 where: short stacking energy: -69.508 Base-Backbone interact. energy: -1.352 local terms energy: -147.742121 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -8.480 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -181.704975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704975 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.876 local terms energy: -116.983929 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: 8.994 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -176.152003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.152003 (E_RNA) where: Base-Base interactions energy: -50.082 where: short stacking energy: -33.911 Base-Backbone interact. energy: 0.343 local terms energy: -126.412942 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: 10.415 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -751.220649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.220649 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -222.763 Base-Backbone interact. energy: -1.481 local terms energy: -250.367834 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -73.199 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -668.939893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.939893 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -208.526 Base-Backbone interact. energy: -0.147 local terms energy: -217.183212 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -61.104 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -604.616092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616092 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -195.697 Base-Backbone interact. energy: -0.321 local terms energy: -226.342887 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -60.569 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -575.394228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394228 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -179.280 Base-Backbone interact. energy: -1.129 local terms energy: -211.068952 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -54.109 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: 236 Temperature: 1.100000 Total energy: -410.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.098699 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -118.326 Base-Backbone interact. energy: -1.371 local terms energy: -180.458410 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -20.546 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -354.628819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628819 (E_RNA) where: Base-Base interactions energy: -194.914 where: short stacking energy: -107.037 Base-Backbone interact. energy: 0.859 local terms energy: -160.574353 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -20.622 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -332.124279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.124279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.124279 (E_RNA) where: Base-Base interactions energy: -171.786 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.738 local terms energy: -159.600844 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -21.784 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -215.839754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.839754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839754 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.297 local terms energy: -130.822083 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: 0.439 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -199.328596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.328596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.328596 (E_RNA) where: Base-Base interactions energy: -69.731 where: short stacking energy: -56.759 Base-Backbone interact. energy: 0.518 local terms energy: -130.115620 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -1.896 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -192.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102471 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.058 local terms energy: -146.910554 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -6.664 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -763.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.538619 (E_RNA) where: Base-Base interactions energy: -497.032 where: short stacking energy: -219.952 Base-Backbone interact. energy: -0.801 local terms energy: -265.706183 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -69.732 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -679.270034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.270034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.270034 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -203.882 Base-Backbone interact. energy: -0.149 local terms energy: -234.624931 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -62.837 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -607.521066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.521066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521066 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -199.535 Base-Backbone interact. energy: -1.836 local terms energy: -222.295463 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -62.139 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.780447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780447 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.431 local terms energy: -225.646121 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -54.681 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -377.797413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.797413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.797413 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.089 local terms energy: -171.178592 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -16.901 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -317.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.055894 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.380 local terms energy: -166.732529 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -12.820 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -365.103846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.103846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.103846 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -114.102 Base-Backbone interact. energy: 1.678 local terms energy: -166.268778 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -22.525 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -227.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.010236 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -60.356 Base-Backbone interact. energy: -1.600 local terms energy: -121.999715 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: 4.833 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -214.161269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.161269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.161269 (E_RNA) where: Base-Base interactions energy: -75.768 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.548 local terms energy: -137.845429 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -9.140 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -180.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.670445 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -43.972 Base-Backbone interact. energy: 1.197 local terms energy: -134.564501 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -2.024 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -750.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.433255 (E_RNA) where: Base-Base interactions energy: -500.640 where: short stacking energy: -229.673 Base-Backbone interact. energy: 0.340 local terms energy: -250.133389 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -72.905 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -689.633772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633772 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.518 local terms energy: -241.047517 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -60.293 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -624.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.701586 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -203.103 Base-Backbone interact. energy: -0.833 local terms energy: -235.587597 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -69.244 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -599.889896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889896 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -184.093 Base-Backbone interact. energy: -0.708 local terms energy: -223.952432 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -53.842 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -377.396563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.396563 (E_RNA) where: Base-Base interactions energy: -208.448 where: short stacking energy: -105.827 Base-Backbone interact. energy: 1.341 local terms energy: -170.289211 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -22.226 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -342.309897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.309897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.309897 (E_RNA) where: Base-Base interactions energy: -177.375 where: short stacking energy: -118.070 Base-Backbone interact. energy: 3.727 local terms energy: -168.661657 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -24.512 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -361.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.902165 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.380 local terms energy: -176.349907 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -23.152 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -201.525320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.525320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.525320 (E_RNA) where: Base-Base interactions energy: -65.136 where: short stacking energy: -64.144 Base-Backbone interact. energy: -2.867 local terms energy: -133.522489 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -0.643 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -198.433543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.433543 (E_RNA) where: Base-Base interactions energy: -66.022 where: short stacking energy: -61.132 Base-Backbone interact. energy: -1.085 local terms energy: -131.326046 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -13.635 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -191.478311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.478311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.478311 (E_RNA) where: Base-Base interactions energy: -59.957 where: short stacking energy: -51.486 Base-Backbone interact. energy: 0.351 local terms energy: -131.872052 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: 8.086 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -758.914884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.914884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.914884 (E_RNA) where: Base-Base interactions energy: -509.399 where: short stacking energy: -216.576 Base-Backbone interact. energy: -0.595 local terms energy: -248.920645 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -72.993 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -689.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.122667 (E_RNA) where: Base-Base interactions energy: -456.049 where: short stacking energy: -209.556 Base-Backbone interact. energy: 0.336 local terms energy: -233.409649 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -70.532 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -636.818724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.818724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.818724 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -207.388 Base-Backbone interact. energy: 0.484 local terms energy: -229.658543 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -60.053 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: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -576.427739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.427739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427739 (E_RNA) where: Base-Base interactions energy: -352.782 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.137 local terms energy: -223.509027 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -57.381 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -378.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.113254 (E_RNA) where: Base-Base interactions energy: -199.761 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.410 local terms energy: -177.942927 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -17.439 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -367.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.395787 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.515 local terms energy: -181.784621 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -19.383 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -335.001893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.001893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.001893 (E_RNA) where: Base-Base interactions energy: -173.126 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.599 local terms energy: -161.277702 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -15.840 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -222.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.171313 (E_RNA) where: Base-Base interactions energy: -71.246 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.509 local terms energy: -150.416161 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -3.191 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -204.796964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.796964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.796964 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.511 local terms energy: -144.443218 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -2.951 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -190.502931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.502931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.502931 (E_RNA) where: Base-Base interactions energy: -75.330 where: short stacking energy: -42.506 Base-Backbone interact. energy: 1.628 local terms energy: -116.801013 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: 8.238 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -761.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.910568 (E_RNA) where: Base-Base interactions energy: -513.018 where: short stacking energy: -232.028 Base-Backbone interact. energy: -0.204 local terms energy: -248.688895 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -74.821 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -685.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.343199 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -205.076 Base-Backbone interact. energy: -0.160 local terms energy: -227.797738 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -61.385 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -614.100387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.100387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.100387 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.501 local terms energy: -216.665194 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -62.875 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.308587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308587 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.487 local terms energy: -221.555228 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -58.374 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -378.489573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489573 (E_RNA) where: Base-Base interactions energy: -196.474 where: short stacking energy: -103.540 Base-Backbone interact. energy: 0.374 local terms energy: -182.389356 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -15.715 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -345.871866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.871866 (E_RNA) where: Base-Base interactions energy: -191.451 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.313 local terms energy: -154.107608 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -12.039 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -265.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.897150 (E_RNA) where: Base-Base interactions energy: -114.076 where: short stacking energy: -80.414 Base-Backbone interact. energy: -0.376 local terms energy: -151.445322 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -11.680 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -233.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.825072 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.708 local terms energy: -153.956074 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -7.064 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -209.263132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.263132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.263132 (E_RNA) where: Base-Base interactions energy: -79.143 where: short stacking energy: -48.173 Base-Backbone interact. energy: 2.814 local terms energy: -132.934357 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: 4.904 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -179.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.559476 (E_RNA) where: Base-Base interactions energy: -61.643 where: short stacking energy: -57.480 Base-Backbone interact. energy: -0.481 local terms energy: -117.435477 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: 4.616 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -762.492014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.492014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.492014 (E_RNA) where: Base-Base interactions energy: -512.122 where: short stacking energy: -234.056 Base-Backbone interact. energy: -1.051 local terms energy: -249.318493 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -71.981 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -674.093618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.093618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.093618 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -201.744 Base-Backbone interact. energy: 0.319 local terms energy: -228.469062 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -62.681 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -629.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.276605 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -202.904 Base-Backbone interact. energy: -0.336 local terms energy: -239.467023 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -59.912 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.624112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624112 (E_RNA) where: Base-Base interactions energy: -378.514 where: short stacking energy: -193.088 Base-Backbone interact. energy: -0.679 local terms energy: -212.430673 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -53.175 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -383.577779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577779 (E_RNA) where: Base-Base interactions energy: -209.024 where: short stacking energy: -122.948 Base-Backbone interact. energy: -1.153 local terms energy: -173.401228 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -27.094 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -297.139969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.139969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.139969 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -91.944 Base-Backbone interact. energy: 3.288 local terms energy: -156.694081 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -14.244 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -323.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.830096 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -100.349 Base-Backbone interact. energy: 0.462 local terms energy: -144.772202 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.193 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -213.660992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.660992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.660992 (E_RNA) where: Base-Base interactions energy: -80.958 where: short stacking energy: -79.282 Base-Backbone interact. energy: 2.240 local terms energy: -134.943367 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -4.845 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -189.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.094454 (E_RNA) where: Base-Base interactions energy: -57.313 where: short stacking energy: -47.032 Base-Backbone interact. energy: -0.909 local terms energy: -130.872646 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -1.618 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -193.958483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958483 (E_RNA) where: Base-Base interactions energy: -73.434 where: short stacking energy: -39.686 Base-Backbone interact. energy: 2.020 local terms energy: -122.544006 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: 5.769 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -760.015378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.015378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.015378 (E_RNA) where: Base-Base interactions energy: -492.755 where: short stacking energy: -233.795 Base-Backbone interact. energy: -1.227 local terms energy: -266.033162 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -80.868 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -692.406367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.406367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.406367 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -208.077 Base-Backbone interact. energy: 0.225 local terms energy: -248.143485 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -72.118 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: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -599.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063035 (E_RNA) where: Base-Base interactions energy: -378.708 where: short stacking energy: -191.288 Base-Backbone interact. energy: 2.284 local terms energy: -222.639631 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -58.728 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -577.802462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802462 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -170.712 Base-Backbone interact. energy: 0.590 local terms energy: -211.588787 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -56.655 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -414.575351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.575351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.575351 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -125.201 Base-Backbone interact. energy: -1.091 local terms energy: -202.813609 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -37.818 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -306.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.400120 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -85.255 Base-Backbone interact. energy: -1.630 local terms energy: -154.033723 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.997 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -253.737009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.737009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.737009 (E_RNA) where: Base-Base interactions energy: -96.271 where: short stacking energy: -93.560 Base-Backbone interact. energy: -0.901 local terms energy: -156.564696 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -218.576829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.576829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.576829 (E_RNA) where: Base-Base interactions energy: -92.275 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.313 local terms energy: -125.988215 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -0.827 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -198.645327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.645327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.645327 (E_RNA) where: Base-Base interactions energy: -63.460 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.340 local terms energy: -134.844641 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: 2.172 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -201.043776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.043776 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -43.675 Base-Backbone interact. energy: 0.379 local terms energy: -143.601590 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -9.972 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -760.592766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.592766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.592766 (E_RNA) where: Base-Base interactions energy: -511.472 where: short stacking energy: -211.214 Base-Backbone interact. energy: -0.803 local terms energy: -248.317104 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -65.031 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -623.391002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.391002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.391002 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -208.362 Base-Backbone interact. energy: 1.105 local terms energy: -235.925830 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -67.651 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -629.773963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.773963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.773963 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -199.604 Base-Backbone interact. energy: -0.325 local terms energy: -211.674401 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -63.699 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -567.997645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997645 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.418 local terms energy: -202.080477 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -45.715 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -397.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.735740 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -119.630 Base-Backbone interact. energy: -0.501 local terms energy: -177.934290 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -26.799 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -325.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.630722 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -96.950 Base-Backbone interact. energy: 0.361 local terms energy: -151.250040 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -9.385 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -291.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.883342 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.365 local terms energy: -148.606750 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -8.964 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -217.091362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.091362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.091362 (E_RNA) where: Base-Base interactions energy: -87.892 where: short stacking energy: -47.373 Base-Backbone interact. energy: 3.254 local terms energy: -132.452865 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: 2.575 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -253.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.632603 (E_RNA) where: Base-Base interactions energy: -109.718 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.645 local terms energy: -143.269611 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -2.138 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -196.466394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.466394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.466394 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.924 local terms energy: -133.516076 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -3.889 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -768.093024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.093024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.093024 (E_RNA) where: Base-Base interactions energy: -513.750 where: short stacking energy: -235.958 Base-Backbone interact. energy: -0.086 local terms energy: -254.257975 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -76.594 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -622.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.192095 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.335 local terms energy: -241.015292 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -63.515 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: 244 Temperature: 1.000000 Total energy: -632.199769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.199769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.199769 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -190.881 Base-Backbone interact. energy: -0.222 local terms energy: -223.311091 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -59.842 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -573.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991655 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.559 local terms energy: -222.176679 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -53.141 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -383.934509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934509 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -126.849 Base-Backbone interact. energy: -1.002 local terms energy: -170.529627 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -30.177 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -293.765674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765674 (E_RNA) where: Base-Base interactions energy: -123.319 where: short stacking energy: -94.784 Base-Backbone interact. energy: 2.152 local terms energy: -172.598275 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -18.484 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -335.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.125667 (E_RNA) where: Base-Base interactions energy: -157.658 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.624 local terms energy: -176.844117 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -16.049 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -194.473330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.473330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.473330 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -59.148 Base-Backbone interact. energy: -1.499 local terms energy: -130.255438 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: 5.098 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -255.864421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.864421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.864421 (E_RNA) where: Base-Base interactions energy: -138.624 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.697 local terms energy: -116.543145 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -5.675 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -213.206710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.206710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.206710 (E_RNA) where: Base-Base interactions energy: -83.647 where: short stacking energy: -71.699 Base-Backbone interact. energy: 0.378 local terms energy: -129.937327 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: 7.016 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: 245 Temperature: 0.900000 Total energy: -763.839980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.839980 (E_RNA) where: Base-Base interactions energy: -517.168 where: short stacking energy: -239.096 Base-Backbone interact. energy: -0.839 local terms energy: -245.833321 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -73.937 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -673.670114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.670114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.670114 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -201.790 Base-Backbone interact. energy: -0.347 local terms energy: -224.456944 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -55.883 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -594.134600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134600 (E_RNA) where: Base-Base interactions energy: -365.765 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.408 local terms energy: -227.962025 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -64.654 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.171627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171627 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.643 local terms energy: -212.832686 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -51.227 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: 245 Temperature: 1.100000 Total energy: -386.698107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698107 (E_RNA) where: Base-Base interactions energy: -200.144 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.981 local terms energy: -185.573428 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -16.844 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -338.339402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.339402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.339402 (E_RNA) where: Base-Base interactions energy: -183.229 where: short stacking energy: -86.411 Base-Backbone interact. energy: -2.329 local terms energy: -152.781279 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -19.325 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -288.669217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.669217 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -77.236 Base-Backbone interact. energy: -0.462 local terms energy: -154.817966 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -3.857 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -253.576910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.576910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.576910 (E_RNA) where: Base-Base interactions energy: -100.989 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.815 local terms energy: -151.772503 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -9.983 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -196.368024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.368024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.368024 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -57.350 Base-Backbone interact. energy: -1.843 local terms energy: -130.081131 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: 3.304 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -205.341632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.341632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.341632 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.286 local terms energy: -124.170820 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: 9.657 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -756.909630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.909630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.909630 (E_RNA) where: Base-Base interactions energy: -508.120 where: short stacking energy: -243.807 Base-Backbone interact. energy: -0.416 local terms energy: -248.374018 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -73.643 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -681.498258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.498258 (E_RNA) where: Base-Base interactions energy: -458.766 where: short stacking energy: -208.343 Base-Backbone interact. energy: 0.248 local terms energy: -222.980259 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -61.490 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -628.630266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.630266 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -207.679 Base-Backbone interact. energy: -0.288 local terms energy: -229.183039 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -65.235 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044895 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -181.287 Base-Backbone interact. energy: -0.657 local terms energy: -227.157152 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -56.440 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: 246 Temperature: 1.100000 Total energy: -390.428535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.428535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428535 (E_RNA) where: Base-Base interactions energy: -192.423 where: short stacking energy: -109.564 Base-Backbone interact. energy: 0.981 local terms energy: -198.986477 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -29.528 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: 246 Temperature: 1.150000 Total energy: -382.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.710654 (E_RNA) where: Base-Base interactions energy: -217.277 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.293 local terms energy: -165.140371 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.974 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -327.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.710052 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -90.567 Base-Backbone interact. energy: 2.809 local terms energy: -159.136113 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -17.757 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -267.321616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321616 (E_RNA) where: Base-Base interactions energy: -118.411 where: short stacking energy: -69.020 Base-Backbone interact. energy: -1.984 local terms energy: -146.926789 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -12.962 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -198.370818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370818 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -65.030 Base-Backbone interact. energy: 0.773 local terms energy: -129.869642 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -3.439 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -172.431402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.431402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.431402 (E_RNA) where: Base-Base interactions energy: -50.505 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.221 local terms energy: -121.705056 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: 20.472 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -753.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.302712 (E_RNA) where: Base-Base interactions energy: -504.762 where: short stacking energy: -219.507 Base-Backbone interact. energy: 1.938 local terms energy: -250.478941 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -71.808 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -679.164640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.164640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.164640 (E_RNA) where: Base-Base interactions energy: -452.466 where: short stacking energy: -205.240 Base-Backbone interact. energy: -0.362 local terms energy: -226.335774 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -71.451 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.826870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826870 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -181.655 Base-Backbone interact. energy: -0.453 local terms energy: -221.299013 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -56.375 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.310339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310339 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -189.766 Base-Backbone interact. energy: -0.198 local terms energy: -223.998300 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -59.134 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -383.772118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.772118 (E_RNA) where: Base-Base interactions energy: -195.637 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.946 local terms energy: -187.189231 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -20.226 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -349.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.813182 (E_RNA) where: Base-Base interactions energy: -177.918 where: short stacking energy: -103.323 Base-Backbone interact. energy: 1.331 local terms energy: -173.226720 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -16.741 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -346.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898436 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.995 local terms energy: -168.990178 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -19.638 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -266.527890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.527890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.527890 (E_RNA) where: Base-Base interactions energy: -112.741 where: short stacking energy: -72.687 Base-Backbone interact. energy: 0.801 local terms energy: -154.588134 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -4.542 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -204.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526101 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -59.095 Base-Backbone interact. energy: -0.710 local terms energy: -135.252150 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -4.036 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: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -190.010339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.010339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010339 (E_RNA) where: Base-Base interactions energy: -62.780 where: short stacking energy: -56.092 Base-Backbone interact. energy: 2.660 local terms energy: -129.889745 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -4.589 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -765.945259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.945259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.945259 (E_RNA) where: Base-Base interactions energy: -511.527 where: short stacking energy: -227.429 Base-Backbone interact. energy: -0.454 local terms energy: -253.964214 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -74.579 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -696.893933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.893933 (E_RNA) where: Base-Base interactions energy: -452.155 where: short stacking energy: -202.456 Base-Backbone interact. energy: -0.184 local terms energy: -244.554593 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -68.340 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: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -595.134937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134937 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -188.391 Base-Backbone interact. energy: 0.302 local terms energy: -231.314427 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -57.829 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -601.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956578 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -196.024 Base-Backbone interact. energy: -0.326 local terms energy: -211.389925 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -58.348 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -386.225510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.225510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.225510 (E_RNA) where: Base-Base interactions energy: -220.528 where: short stacking energy: -94.521 Base-Backbone interact. energy: 0.925 local terms energy: -166.622892 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -19.352 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -353.962214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962214 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -90.653 Base-Backbone interact. energy: -1.398 local terms energy: -164.426224 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -13.775 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -323.895577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.895577 (E_RNA) where: Base-Base interactions energy: -171.301 where: short stacking energy: -84.811 Base-Backbone interact. energy: 0.460 local terms energy: -153.054677 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -12.493 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -210.232465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.232465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.232465 (E_RNA) where: Base-Base interactions energy: -78.721 where: short stacking energy: -68.890 Base-Backbone interact. energy: -1.723 local terms energy: -129.788646 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -0.891 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -191.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.147655 (E_RNA) where: Base-Base interactions energy: -60.166 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.450 local terms energy: -130.531031 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -3.997 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -185.623319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.623319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.623319 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -60.948 Base-Backbone interact. energy: -0.906 local terms energy: -111.286503 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: 7.936 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -769.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.031020 (E_RNA) where: Base-Base interactions energy: -522.842 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.879 local terms energy: -245.309754 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -74.758 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -701.033048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.033048 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.484 local terms energy: -249.398398 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -69.229 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -613.440020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.440020 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -183.699 Base-Backbone interact. energy: -0.459 local terms energy: -228.720375 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -59.791 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -575.287535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287535 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -182.392 Base-Backbone interact. energy: 0.430 local terms energy: -215.586158 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -54.456 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -428.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.157026 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -131.949 Base-Backbone interact. energy: 1.749 local terms energy: -193.204934 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -24.605 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -374.327668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.327668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.327668 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -117.979 Base-Backbone interact. energy: -1.212 local terms energy: -181.768047 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -24.614 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -344.070606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.070606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.070606 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -92.972 Base-Backbone interact. energy: -1.058 local terms energy: -165.845636 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -16.203 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: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -215.001403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.001403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.001403 (E_RNA) where: Base-Base interactions energy: -91.644 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.250 local terms energy: -122.106701 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -4.325 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -203.141046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.141046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.141046 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -55.442 Base-Backbone interact. energy: 1.080 local terms energy: -128.851150 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: 1.008 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -179.772268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.772268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.772268 (E_RNA) where: Base-Base interactions energy: -65.343 where: short stacking energy: -59.856 Base-Backbone interact. energy: 0.310 local terms energy: -114.739865 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 2.315 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -754.052050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.052050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.052050 (E_RNA) where: Base-Base interactions energy: -505.650 where: short stacking energy: -227.907 Base-Backbone interact. energy: -0.704 local terms energy: -247.698616 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -77.874 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -685.009169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.009169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.009169 (E_RNA) where: Base-Base interactions energy: -455.979 where: short stacking energy: -209.665 Base-Backbone interact. energy: -0.132 local terms energy: -228.898403 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -76.414 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -611.575449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.575449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575449 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -205.691 Base-Backbone interact. energy: 0.143 local terms energy: -223.805033 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -59.978 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541294 (E_RNA) where: Base-Base interactions energy: -358.874 where: short stacking energy: -185.272 Base-Backbone interact. energy: -0.887 local terms energy: -229.780221 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -374.583650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.583650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583650 (E_RNA) where: Base-Base interactions energy: -195.728 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.916 local terms energy: -177.939690 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -22.290 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -376.271173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.271173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271173 (E_RNA) where: Base-Base interactions energy: -196.794 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.897 local terms energy: -178.580966 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.099 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -245.481702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.481702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.481702 (E_RNA) where: Base-Base interactions energy: -86.770 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.171 local terms energy: -158.541050 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -12.880 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -300.056287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.056287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056287 (E_RNA) where: Base-Base interactions energy: -134.576 where: short stacking energy: -73.700 Base-Backbone interact. energy: -1.257 local terms energy: -164.223754 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -11.120 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -198.151761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.151761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.151761 (E_RNA) where: Base-Base interactions energy: -62.613 where: short stacking energy: -56.831 Base-Backbone interact. energy: -1.424 local terms energy: -134.115208 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -6.786 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -186.176494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.176494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.176494 (E_RNA) where: Base-Base interactions energy: -57.537 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.405 local terms energy: -128.234373 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: 2.537 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -742.074175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.074175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.074175 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -224.377 Base-Backbone interact. energy: -0.805 local terms energy: -239.655235 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -67.455 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -694.491396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.491396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.491396 (E_RNA) where: Base-Base interactions energy: -466.193 where: short stacking energy: -216.334 Base-Backbone interact. energy: -0.274 local terms energy: -228.024663 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -63.685 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: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -595.459589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459589 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -192.311 Base-Backbone interact. energy: -0.960 local terms energy: -225.298672 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -60.979 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -571.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534123 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.470 local terms energy: -223.955704 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -55.612 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -364.943187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.943187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943187 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -116.778 Base-Backbone interact. energy: 0.446 local terms energy: -182.533506 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -30.276 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -401.051515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.051515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.051515 (E_RNA) where: Base-Base interactions energy: -209.717 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.968 local terms energy: -190.366588 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -15.260 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -227.693276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.693276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.693276 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -59.498 Base-Backbone interact. energy: 2.051 local terms energy: -161.325282 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -4.730 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -296.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.669137 (E_RNA) where: Base-Base interactions energy: -135.806 where: short stacking energy: -78.101 Base-Backbone interact. energy: -0.260 local terms energy: -160.602803 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -19.109 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -209.436156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.436156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.436156 (E_RNA) where: Base-Base interactions energy: -58.397 where: short stacking energy: -50.282 Base-Backbone interact. energy: -1.091 local terms energy: -149.947804 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: 4.319 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -172.974978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.974978 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -41.106 Base-Backbone interact. energy: -2.183 local terms energy: -109.791929 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: 16.881 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: 252 Temperature: 0.900000 Total energy: -756.214099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.214099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.214099 (E_RNA) where: Base-Base interactions energy: -527.647 where: short stacking energy: -223.923 Base-Backbone interact. energy: -0.127 local terms energy: -228.440304 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -65.737 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -693.187788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.187788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.187788 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -204.998 Base-Backbone interact. energy: -0.314 local terms energy: -244.879529 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -69.125 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -618.312272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.312272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312272 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.570 local terms energy: -216.693038 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -55.810 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.475263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475263 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -179.749 Base-Backbone interact. energy: -0.131 local terms energy: -211.789591 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -54.420 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: 252 Temperature: 1.100000 Total energy: -399.318709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.318709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.318709 (E_RNA) where: Base-Base interactions energy: -210.067 where: short stacking energy: -134.645 Base-Backbone interact. energy: -1.613 local terms energy: -187.639044 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -40.254 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -382.623809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.623809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623809 (E_RNA) where: Base-Base interactions energy: -199.922 where: short stacking energy: -95.839 Base-Backbone interact. energy: -2.321 local terms energy: -180.381199 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -24.819 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -356.983441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.983441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983441 (E_RNA) where: Base-Base interactions energy: -177.346 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.493 local terms energy: -179.144165 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -17.767 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -218.588307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588307 (E_RNA) where: Base-Base interactions energy: -75.398 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.497 local terms energy: -142.693274 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -3.216 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -223.377040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.377040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.377040 (E_RNA) where: Base-Base interactions energy: -72.066 where: short stacking energy: -66.845 Base-Backbone interact. energy: 1.201 local terms energy: -152.511955 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -9.060 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -189.908327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.908327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908327 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -44.436 Base-Backbone interact. energy: 0.690 local terms energy: -129.447142 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: 17.670 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -752.724728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.724728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.724728 (E_RNA) where: Base-Base interactions energy: -506.140 where: short stacking energy: -217.911 Base-Backbone interact. energy: -2.425 local terms energy: -244.160135 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -70.672 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -698.891354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.891354 (E_RNA) where: Base-Base interactions energy: -451.073 where: short stacking energy: -216.268 Base-Backbone interact. energy: -0.292 local terms energy: -247.526169 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -70.751 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -588.582262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582262 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.415 local terms energy: -221.533343 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -57.592 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -576.542882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542882 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -193.708 Base-Backbone interact. energy: -0.784 local terms energy: -193.792615 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -52.513 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -374.538792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.538792 (E_RNA) where: Base-Base interactions energy: -200.050 where: short stacking energy: -117.408 Base-Backbone interact. energy: 1.532 local terms energy: -176.020681 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -30.072 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -385.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130060 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -112.228 Base-Backbone interact. energy: -1.198 local terms energy: -174.912743 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -27.753 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -335.040620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.040620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040620 (E_RNA) where: Base-Base interactions energy: -166.359 where: short stacking energy: -98.420 Base-Backbone interact. energy: 1.654 local terms energy: -170.335565 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -17.329 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -235.046622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.046622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.046622 (E_RNA) where: Base-Base interactions energy: -95.534 where: short stacking energy: -59.850 Base-Backbone interact. energy: 1.290 local terms energy: -140.802136 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -3.104 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -191.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.080453 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -58.719 Base-Backbone interact. energy: -1.298 local terms energy: -130.243898 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -3.096 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -192.747384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.747384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.747384 (E_RNA) where: Base-Base interactions energy: -56.482 where: short stacking energy: -51.722 Base-Backbone interact. energy: -0.949 local terms energy: -135.316848 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: 6.910 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -757.548114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.548114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548114 (E_RNA) where: Base-Base interactions energy: -514.594 where: short stacking energy: -232.673 Base-Backbone interact. energy: 1.070 local terms energy: -244.024177 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -76.358 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -691.682506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.682506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.682506 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -213.993 Base-Backbone interact. energy: -0.296 local terms energy: -255.149304 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -67.709 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -609.814106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814106 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -199.936 Base-Backbone interact. energy: -0.210 local terms energy: -230.295248 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -62.301 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -565.917814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917814 (E_RNA) where: Base-Base interactions energy: -344.969 where: short stacking energy: -189.178 Base-Backbone interact. energy: -0.824 local terms energy: -220.124571 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -58.426 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -427.877076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.877076 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -124.458 Base-Backbone interact. energy: -1.836 local terms energy: -185.824846 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -28.499 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -368.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723106 (E_RNA) where: Base-Base interactions energy: -192.245 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.956 local terms energy: -175.522509 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -22.388 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -311.475074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.475074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.475074 (E_RNA) where: Base-Base interactions energy: -154.267 where: short stacking energy: -93.367 Base-Backbone interact. energy: 1.902 local terms energy: -159.109785 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -14.147 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -224.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.233151 (E_RNA) where: Base-Base interactions energy: -79.087 where: short stacking energy: -56.515 Base-Backbone interact. energy: -3.046 local terms energy: -142.099752 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -0.547 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -212.101612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.101612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.101612 (E_RNA) where: Base-Base interactions energy: -88.353 where: short stacking energy: -58.018 Base-Backbone interact. energy: 0.542 local terms energy: -124.290618 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: 3.177 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -192.255338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.255338 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -45.274 Base-Backbone interact. energy: 1.335 local terms energy: -110.599269 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: 5.877 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: 255 Temperature: 0.900000 Total energy: -759.973171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.973171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.973171 (E_RNA) where: Base-Base interactions energy: -508.041 where: short stacking energy: -221.998 Base-Backbone interact. energy: -0.133 local terms energy: -251.799179 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -75.064 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -697.064204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.064204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.064204 (E_RNA) where: Base-Base interactions energy: -452.628 where: short stacking energy: -216.864 Base-Backbone interact. energy: 0.863 local terms energy: -245.299269 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -70.126 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -599.527260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.527260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527260 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -190.381 Base-Backbone interact. energy: 0.262 local terms energy: -230.160738 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -58.335 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -579.203134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203134 (E_RNA) where: Base-Base interactions energy: -348.848 where: short stacking energy: -188.126 Base-Backbone interact. energy: -0.440 local terms energy: -229.915629 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -56.460 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -430.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.566534 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -126.422 Base-Backbone interact. energy: 0.887 local terms energy: -173.036115 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -17.919 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: 255 Temperature: 1.150000 Total energy: -381.572139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572139 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -86.153 Base-Backbone interact. energy: -1.007 local terms energy: -169.508444 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -14.733 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: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -277.751891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.751891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.751891 (E_RNA) where: Base-Base interactions energy: -122.126 where: short stacking energy: -72.546 Base-Backbone interact. energy: 2.154 local terms energy: -157.780640 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: 0.224 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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -196.406741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.406741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.406741 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -53.232 Base-Backbone interact. energy: -1.329 local terms energy: -127.313429 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -190.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.458107 (E_RNA) where: Base-Base interactions energy: -69.801 where: short stacking energy: -45.879 Base-Backbone interact. energy: 0.852 local terms energy: -121.509229 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: 6.768 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -185.417576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.417576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417576 (E_RNA) where: Base-Base interactions energy: -63.172 where: short stacking energy: -43.186 Base-Backbone interact. energy: 6.080 local terms energy: -128.325633 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -4.172 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -744.051655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.051655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.051655 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -232.063 Base-Backbone interact. energy: -0.764 local terms energy: -234.553143 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -72.045 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -698.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.594147 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -225.698 Base-Backbone interact. energy: -0.036 local terms energy: -252.355674 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -72.551 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.733108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733108 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -175.740 Base-Backbone interact. energy: 0.108 local terms energy: -236.754307 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -56.618 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.218030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218030 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -187.187 Base-Backbone interact. energy: -0.442 local terms energy: -203.103439 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -53.374 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -452.061058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.061058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.061058 (E_RNA) where: Base-Base interactions energy: -274.662 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.314 local terms energy: -177.085099 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -26.777 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -381.852443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.852443 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.586 local terms energy: -173.152700 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -20.851 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -320.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.651953 (E_RNA) where: Base-Base interactions energy: -162.923 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.531 local terms energy: -157.197759 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -7.910 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -206.358912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.358912 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -50.444 Base-Backbone interact. energy: -1.612 local terms energy: -136.396608 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -3.140 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -193.548297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.548297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.548297 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -52.925 Base-Backbone interact. energy: 2.606 local terms energy: -133.360707 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: 7.512 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -184.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.153716 (E_RNA) where: Base-Base interactions energy: -47.630 where: short stacking energy: -40.239 Base-Backbone interact. energy: 4.294 local terms energy: -140.817499 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: 1.463 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -756.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.439401 (E_RNA) where: Base-Base interactions energy: -506.414 where: short stacking energy: -226.958 Base-Backbone interact. energy: -0.904 local terms energy: -249.120818 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -75.117 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -689.859600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.859600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.859600 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -193.098 Base-Backbone interact. energy: 0.877 local terms energy: -234.251625 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -60.851 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -578.903768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903768 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -171.846 Base-Backbone interact. energy: 1.719 local terms energy: -212.551458 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -605.393356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393356 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.219 local terms energy: -219.415653 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -50.711 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -466.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.880671 (E_RNA) where: Base-Base interactions energy: -291.680 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.829 local terms energy: -174.371965 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -33.145 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -394.106972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.106972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106972 (E_RNA) where: Base-Base interactions energy: -232.619 where: short stacking energy: -123.901 Base-Backbone interact. energy: -1.727 local terms energy: -159.760500 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -22.023 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -376.160836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.160836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160836 (E_RNA) where: Base-Base interactions energy: -212.601 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.605 local terms energy: -162.955115 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -20.368 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -222.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.984397 (E_RNA) where: Base-Base interactions energy: -82.283 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.843 local terms energy: -139.858225 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -0.304 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -197.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.930493 (E_RNA) where: Base-Base interactions energy: -69.702 where: short stacking energy: -55.548 Base-Backbone interact. energy: 1.031 local terms energy: -129.259388 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: 6.408 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -184.406207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.406207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.406207 (E_RNA) where: Base-Base interactions energy: -59.905 where: short stacking energy: -58.454 Base-Backbone interact. energy: -1.578 local terms energy: -122.923004 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -5.840 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -738.575558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.575558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.575558 (E_RNA) where: Base-Base interactions energy: -485.865 where: short stacking energy: -225.961 Base-Backbone interact. energy: -1.880 local terms energy: -250.831080 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -71.436 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -707.480561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.480561 (E_RNA) where: Base-Base interactions energy: -456.144 where: short stacking energy: -208.927 Base-Backbone interact. energy: -0.138 local terms energy: -251.198534 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -70.846 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -602.504066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504066 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -191.076 Base-Backbone interact. energy: -0.431 local terms energy: -223.547339 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.070838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070838 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -180.687 Base-Backbone interact. energy: 1.797 local terms energy: -211.893154 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -53.764 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -522.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829243 (E_RNA) where: Base-Base interactions energy: -316.156 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.679 local terms energy: -205.994283 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -38.802 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -403.788268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.788268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.788268 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.403 local terms energy: -178.290680 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -18.355 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -357.990745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.990745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.990745 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -110.176 Base-Backbone interact. energy: -1.227 local terms energy: -162.746199 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -19.132 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -227.579613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.579613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.579613 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.320 local terms energy: -156.611797 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -6.729 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -207.775236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.775236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.775236 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.971 local terms energy: -140.550315 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 2.892 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -189.680677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.680677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.680677 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -38.880 Base-Backbone interact. energy: 2.833 local terms energy: -135.423933 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -0.686 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -755.598617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.598617 (E_RNA) where: Base-Base interactions energy: -505.340 where: short stacking energy: -225.869 Base-Backbone interact. energy: 0.833 local terms energy: -251.091335 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -75.245 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -698.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.314168 (E_RNA) where: Base-Base interactions energy: -457.413 where: short stacking energy: -207.790 Base-Backbone interact. energy: -0.355 local terms energy: -240.546589 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -69.149 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -620.810931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.810931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.810931 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -202.852 Base-Backbone interact. energy: -0.353 local terms energy: -226.286192 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -63.090 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -603.692355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692355 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -194.947 Base-Backbone interact. energy: -0.479 local terms energy: -225.245573 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -62.842 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -486.489002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.489002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489002 (E_RNA) where: Base-Base interactions energy: -293.308 where: short stacking energy: -137.413 Base-Backbone interact. energy: 0.815 local terms energy: -193.995584 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -37.924 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -382.753515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.753515 (E_RNA) where: Base-Base interactions energy: -240.673 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.894 local terms energy: -141.186626 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -14.830 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -363.308371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308371 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -101.616 Base-Backbone interact. energy: 2.276 local terms energy: -151.466863 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -22.386 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -211.990657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.990657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.990657 (E_RNA) where: Base-Base interactions energy: -75.022 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.680 local terms energy: -136.288361 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -4.587 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -194.921094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.921094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921094 (E_RNA) where: Base-Base interactions energy: -70.154 where: short stacking energy: -59.442 Base-Backbone interact. energy: 0.798 local terms energy: -125.564880 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: 2.758 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -184.988779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.988779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.988779 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -37.845 Base-Backbone interact. energy: 1.203 local terms energy: -132.579959 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: 6.203 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -752.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.516014 (E_RNA) where: Base-Base interactions energy: -501.007 where: short stacking energy: -215.838 Base-Backbone interact. energy: 0.599 local terms energy: -252.107739 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -69.876 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -687.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.824467 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -197.955 Base-Backbone interact. energy: -0.147 local terms energy: -245.872185 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -68.268 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -603.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713857 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -192.367 Base-Backbone interact. energy: 0.208 local terms energy: -224.446030 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -59.498 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.671361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671361 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -181.545 Base-Backbone interact. energy: -0.358 local terms energy: -233.286406 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -57.969 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -448.716862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.716862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.716862 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -163.091 Base-Backbone interact. energy: 0.160 local terms energy: -187.855361 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -39.655 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -410.671238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.671238 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.700 local terms energy: -171.096952 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -18.689 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -365.039881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.039881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.039881 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.645 local terms energy: -162.052762 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -17.180 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -211.963308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.963308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.963308 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -56.898 Base-Backbone interact. energy: -2.735 local terms energy: -137.617241 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: 0.132 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -208.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.989967 (E_RNA) where: Base-Base interactions energy: -81.143 where: short stacking energy: -42.183 Base-Backbone interact. energy: -1.184 local terms energy: -126.662773 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: 10.373 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -197.347703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.347703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.347703 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.793 local terms energy: -126.498801 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: 4.219 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -763.196574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196574 (E_RNA) where: Base-Base interactions energy: -501.499 where: short stacking energy: -236.098 Base-Backbone interact. energy: -0.360 local terms energy: -261.337664 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -74.898 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -685.869252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.869252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.869252 (E_RNA) where: Base-Base interactions energy: -452.177 where: short stacking energy: -234.788 Base-Backbone interact. energy: 0.308 local terms energy: -234.000033 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -68.415 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -623.928150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.928150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.928150 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -195.752 Base-Backbone interact. energy: 0.578 local terms energy: -224.393622 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -61.955 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -571.919125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919125 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.529 local terms energy: -205.310348 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.849 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -430.950457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.950457 (E_RNA) where: Base-Base interactions energy: -235.540 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.194 local terms energy: -195.215885 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -31.018 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -403.381215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.381215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.381215 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -127.551 Base-Backbone interact. energy: 0.949 local terms energy: -182.253396 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -32.478 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -375.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.673496 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -93.085 Base-Backbone interact. energy: 1.022 local terms energy: -160.112304 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -22.995 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: 261 Temperature: 1.250000 Total energy: -217.929744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929744 (E_RNA) where: Base-Base interactions energy: -67.255 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.423 local terms energy: -150.251830 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -13.369 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -195.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782451 (E_RNA) where: Base-Base interactions energy: -67.236 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.625 local terms energy: -127.921492 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -1.865 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: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -177.512781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.512781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.512781 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -45.652 Base-Backbone interact. energy: 0.182 local terms energy: -127.030687 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: 14.240 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -757.739795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.739795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.739795 (E_RNA) where: Base-Base interactions energy: -503.518 where: short stacking energy: -232.852 Base-Backbone interact. energy: -1.621 local terms energy: -252.600974 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -40.065 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -703.083595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.083595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.083595 (E_RNA) where: Base-Base interactions energy: -466.941 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.121 local terms energy: -236.021890 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -66.379 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -577.540526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540526 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -178.542 Base-Backbone interact. energy: -0.242 local terms energy: -206.415588 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -47.276 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.569780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569780 (E_RNA) where: Base-Base interactions energy: -362.324 where: short stacking energy: -187.059 Base-Backbone interact. energy: 0.391 local terms energy: -226.636883 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -60.742 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: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -406.058701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.058701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.058701 (E_RNA) where: Base-Base interactions energy: -238.421 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.150 local terms energy: -167.488218 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -25.728 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -399.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.022473 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.400 local terms energy: -181.860620 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -27.789 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -359.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.564392 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -89.103 Base-Backbone interact. energy: -1.927 local terms energy: -155.299831 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -10.968 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: 262 Temperature: 1.250000 Total energy: -196.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144449 (E_RNA) where: Base-Base interactions energy: -64.896 where: short stacking energy: -55.977 Base-Backbone interact. energy: -2.873 local terms energy: -128.375175 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: 4.129 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -196.159776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.159776 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -51.784 Base-Backbone interact. energy: 0.697 local terms energy: -137.622835 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -0.547 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: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -186.455080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.455080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.455080 (E_RNA) where: Base-Base interactions energy: -82.238 where: short stacking energy: -56.460 Base-Backbone interact. energy: 1.464 local terms energy: -105.680656 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 3.717 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -763.858853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.858853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.858853 (E_RNA) where: Base-Base interactions energy: -533.316 where: short stacking energy: -238.965 Base-Backbone interact. energy: -0.328 local terms energy: -230.214715 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -74.180 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -712.039183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.039183 (E_RNA) where: Base-Base interactions energy: -491.306 where: short stacking energy: -220.440 Base-Backbone interact. energy: -0.345 local terms energy: -220.388665 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -61.972 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.253635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253635 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -185.197 Base-Backbone interact. energy: -0.136 local terms energy: -214.484511 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -50.356 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -578.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472795 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -179.998 Base-Backbone interact. energy: -0.270 local terms energy: -218.082885 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -25.149 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -426.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.635461 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -122.301 Base-Backbone interact. energy: 1.250 local terms energy: -184.915922 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -29.833 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -475.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.219098 (E_RNA) where: Base-Base interactions energy: -292.807 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.377 local terms energy: -182.035246 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -35.215 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -350.390782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390782 (E_RNA) where: Base-Base interactions energy: -205.666 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.841 local terms energy: -143.883076 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -6.356 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -207.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.511009 (E_RNA) where: Base-Base interactions energy: -77.434 where: short stacking energy: -70.429 Base-Backbone interact. energy: 0.394 local terms energy: -130.470181 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 0.371 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -206.117594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117594 (E_RNA) where: Base-Base interactions energy: -70.443 where: short stacking energy: -49.974 Base-Backbone interact. energy: 0.757 local terms energy: -136.431118 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -188.904171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.904171 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -48.386 Base-Backbone interact. energy: -1.648 local terms energy: -127.410283 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: 6.453 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: 264 Temperature: 0.900000 Total energy: -745.442948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.442948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.442948 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -223.510 Base-Backbone interact. energy: -0.514 local terms energy: -242.817035 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -66.883 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: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -701.694552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.694552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.694552 (E_RNA) where: Base-Base interactions energy: -473.631 where: short stacking energy: -214.717 Base-Backbone interact. energy: 1.113 local terms energy: -229.176577 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -68.209 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -608.767343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.767343 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.099 local terms energy: -212.830916 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -47.270 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -556.205593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205593 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -177.261 Base-Backbone interact. energy: 0.822 local terms energy: -212.989168 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -53.872 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -449.174300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.174300 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -130.043 Base-Backbone interact. energy: 0.071 local terms energy: -184.727201 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -37.104 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -447.887122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887122 (E_RNA) where: Base-Base interactions energy: -271.951 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.246 local terms energy: -175.690134 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -29.389 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -330.803224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.803224 (E_RNA) where: Base-Base interactions energy: -171.221 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.992 local terms energy: -158.590511 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -11.772 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -240.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681329 (E_RNA) where: Base-Base interactions energy: -100.621 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.960 local terms energy: -139.100653 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -195.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.611045 (E_RNA) where: Base-Base interactions energy: -50.415 where: short stacking energy: -46.212 Base-Backbone interact. energy: 2.088 local terms energy: -147.283408 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: 3.322 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -181.890442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.890442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.890442 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -57.760 Base-Backbone interact. energy: 1.098 local terms energy: -125.227878 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: 2.664 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -761.424117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.424117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.424117 (E_RNA) where: Base-Base interactions energy: -527.214 where: short stacking energy: -237.397 Base-Backbone interact. energy: -0.177 local terms energy: -234.033259 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -72.102 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -704.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.191868 (E_RNA) where: Base-Base interactions energy: -465.759 where: short stacking energy: -214.964 Base-Backbone interact. energy: -0.127 local terms energy: -238.304955 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -73.223 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -621.571130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.571130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.571130 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.141 local terms energy: -217.810399 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -51.346 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -569.300426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300426 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -184.805 Base-Backbone interact. energy: -0.573 local terms energy: -201.005988 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -54.723 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -466.688690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.688690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.688690 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.153 local terms energy: -195.915198 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -35.501 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -422.149957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.149957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.149957 (E_RNA) where: Base-Base interactions energy: -236.324 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.419 local terms energy: -185.406550 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -31.231 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -329.218179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.218179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.218179 (E_RNA) where: Base-Base interactions energy: -161.515 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.536 local terms energy: -167.167181 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -8.152 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -209.200483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.200483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200483 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -64.593 Base-Backbone interact. energy: 2.241 local terms energy: -140.440420 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -3.408 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -202.460505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.460505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.460505 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -62.061 Base-Backbone interact. energy: 0.497 local terms energy: -134.652963 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: 0.054 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -175.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.902607 (E_RNA) where: Base-Base interactions energy: -51.679 where: short stacking energy: -41.971 Base-Backbone interact. energy: 1.472 local terms energy: -125.695632 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.886 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -761.536645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.536645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.536645 (E_RNA) where: Base-Base interactions energy: -513.504 where: short stacking energy: -242.736 Base-Backbone interact. energy: -0.542 local terms energy: -247.490578 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -74.943 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -705.782685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.782685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.782685 (E_RNA) where: Base-Base interactions energy: -475.241 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.293 local terms energy: -230.249032 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -68.052 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530391 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -191.238 Base-Backbone interact. energy: -0.203 local terms energy: -211.856977 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -52.078 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.931468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.931468 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -187.617 Base-Backbone interact. energy: -0.120 local terms energy: -226.555738 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -62.989 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -472.577340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.577340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.577340 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -142.656 Base-Backbone interact. energy: -1.091 local terms energy: -197.808114 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.435 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -427.590020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.590020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590020 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -127.455 Base-Backbone interact. energy: 0.910 local terms energy: -178.065589 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -25.841 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -332.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.496047 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -89.650 Base-Backbone interact. energy: -1.027 local terms energy: -161.497460 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -15.496 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -197.333760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.333760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.333760 (E_RNA) where: Base-Base interactions energy: -66.655 where: short stacking energy: -48.038 Base-Backbone interact. energy: -2.403 local terms energy: -128.275476 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 2.174 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -191.036290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.036290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.036290 (E_RNA) where: Base-Base interactions energy: -73.893 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.372 local terms energy: -116.771722 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: 10.608 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -196.997599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.997599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.997599 (E_RNA) where: Base-Base interactions energy: -74.396 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.869 local terms energy: -121.732235 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 0.949 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -758.331384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.331384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.331384 (E_RNA) where: Base-Base interactions energy: -498.305 where: short stacking energy: -219.771 Base-Backbone interact. energy: -0.316 local terms energy: -259.710167 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -75.756 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -703.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.390046 (E_RNA) where: Base-Base interactions energy: -484.375 where: short stacking energy: -217.070 Base-Backbone interact. energy: -0.622 local terms energy: -218.393115 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -601.472058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472058 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -167.569 Base-Backbone interact. energy: 1.117 local terms energy: -227.783288 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -57.317 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -579.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071498 (E_RNA) where: Base-Base interactions energy: -355.111 where: short stacking energy: -185.522 Base-Backbone interact. energy: 0.016 local terms energy: -223.976307 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -55.843 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -490.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.031630 (E_RNA) where: Base-Base interactions energy: -284.619 where: short stacking energy: -156.214 Base-Backbone interact. energy: 1.120 local terms energy: -206.533352 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -46.810 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -411.401400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.401400 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.436 local terms energy: -166.712324 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -27.070 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -342.269324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.269324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.269324 (E_RNA) where: Base-Base interactions energy: -174.501 where: short stacking energy: -82.935 Base-Backbone interact. energy: 0.380 local terms energy: -168.147752 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -15.561 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -204.324602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.324602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.324602 (E_RNA) where: Base-Base interactions energy: -66.984 where: short stacking energy: -58.778 Base-Backbone interact. energy: -0.186 local terms energy: -137.154585 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -13.520 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -184.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.005012 (E_RNA) where: Base-Base interactions energy: -58.208 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.748 local terms energy: -125.048770 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: 2.655 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -175.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.525346 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.023 local terms energy: -128.492175 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: 1.839 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -768.314094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.314094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.314094 (E_RNA) where: Base-Base interactions energy: -518.657 where: short stacking energy: -237.119 Base-Backbone interact. energy: -1.256 local terms energy: -248.400804 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -73.230 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -699.967318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.967318 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -206.319 Base-Backbone interact. energy: -0.980 local terms energy: -247.147282 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -69.623 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -620.172603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.172603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.172603 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -188.546 Base-Backbone interact. energy: -0.463 local terms energy: -219.780486 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -61.757 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -566.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294215 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.017 local terms energy: -234.728189 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -62.083 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -492.391605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391605 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.137 local terms energy: -202.497198 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.279 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -404.052517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.052517 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -123.535 Base-Backbone interact. energy: 0.564 local terms energy: -185.960849 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -31.294 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -314.207238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.207238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207238 (E_RNA) where: Base-Base interactions energy: -147.077 where: short stacking energy: -95.736 Base-Backbone interact. energy: -1.055 local terms energy: -166.075287 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -12.727 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -216.014125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014125 (E_RNA) where: Base-Base interactions energy: -82.061 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.047 local terms energy: -133.905957 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: 7.252 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -192.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.184057 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -49.220 Base-Backbone interact. energy: -0.560 local terms energy: -137.297065 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.127 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -189.673237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.673237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.673237 (E_RNA) where: Base-Base interactions energy: -53.580 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.804 local terms energy: -135.289335 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -9.815 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -774.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.051847 (E_RNA) where: Base-Base interactions energy: -518.557 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.938 local terms energy: -254.556641 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -75.230 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -702.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.648796 (E_RNA) where: Base-Base interactions energy: -461.306 where: short stacking energy: -229.444 Base-Backbone interact. energy: -0.391 local terms energy: -240.952580 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -69.723 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -616.021468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.021468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.021468 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -189.670 Base-Backbone interact. energy: -1.547 local terms energy: -218.290122 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -55.957 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -588.829989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829989 (E_RNA) where: Base-Base interactions energy: -368.669 where: short stacking energy: -183.323 Base-Backbone interact. energy: 0.056 local terms energy: -220.217150 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -57.177 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -479.496732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.496732 (E_RNA) where: Base-Base interactions energy: -279.857 where: short stacking energy: -136.333 Base-Backbone interact. energy: 0.308 local terms energy: -199.948499 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -39.043 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -418.065543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.065543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.065543 (E_RNA) where: Base-Base interactions energy: -256.995 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.514 local terms energy: -160.556196 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -26.078 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -319.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731407 (E_RNA) where: Base-Base interactions energy: -159.597 where: short stacking energy: -79.887 Base-Backbone interact. energy: 0.384 local terms energy: -160.517837 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -7.794 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -204.245859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.245859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.245859 (E_RNA) where: Base-Base interactions energy: -78.871 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.792 local terms energy: -124.583050 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: 9.666 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -211.097243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.097243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.097243 (E_RNA) where: Base-Base interactions energy: -80.348 where: short stacking energy: -63.538 Base-Backbone interact. energy: 1.324 local terms energy: -132.072515 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -3.692 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -178.312620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.312620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.312620 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.574 local terms energy: -115.032538 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 9.456 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: 270 Temperature: 0.900000 Total energy: -736.001437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.001437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.001437 (E_RNA) where: Base-Base interactions energy: -486.275 where: short stacking energy: -224.051 Base-Backbone interact. energy: -0.544 local terms energy: -249.182874 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -73.382 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -705.185750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185750 (E_RNA) where: Base-Base interactions energy: -471.506 where: short stacking energy: -217.486 Base-Backbone interact. energy: -0.324 local terms energy: -233.356421 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -68.972 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -602.345875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345875 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -202.107 Base-Backbone interact. energy: -1.509 local terms energy: -219.920774 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -62.180 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -587.437147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437147 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.855 local terms energy: -209.470631 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -54.600 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -475.868982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868982 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.970 local terms energy: -189.184711 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -34.279 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -394.190823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.190823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190823 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.553 local terms energy: -159.340066 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -27.905 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -307.417155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.417155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417155 (E_RNA) where: Base-Base interactions energy: -151.835 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.268 local terms energy: -155.314065 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -7.634 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -217.335661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.335661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.335661 (E_RNA) where: Base-Base interactions energy: -67.953 where: short stacking energy: -55.205 Base-Backbone interact. energy: 2.547 local terms energy: -151.929217 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -2.426 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -229.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.887796 (E_RNA) where: Base-Base interactions energy: -74.219 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.408 local terms energy: -155.261706 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -5.193 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -180.595890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595890 (E_RNA) where: Base-Base interactions energy: -46.417 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.802 local terms energy: -133.377328 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -3.015 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -756.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.279800 (E_RNA) where: Base-Base interactions energy: -513.646 where: short stacking energy: -236.713 Base-Backbone interact. energy: -0.500 local terms energy: -242.134229 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -74.166 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -702.789232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.789232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.789232 (E_RNA) where: Base-Base interactions energy: -474.089 where: short stacking energy: -215.919 Base-Backbone interact. energy: -0.532 local terms energy: -228.168269 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -69.391 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -586.999168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999168 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -194.575 Base-Backbone interact. energy: -1.592 local terms energy: -212.485200 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -60.720 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -585.982320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982320 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -183.967 Base-Backbone interact. energy: 1.178 local terms energy: -220.166266 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -59.816 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: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -497.564505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564505 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.758 local terms energy: -184.937988 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -363.299031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.299031 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.400 local terms energy: -166.278262 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -22.178 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -322.162554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.162554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.162554 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.231 local terms energy: -160.067361 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -218.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.830086 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -63.085 Base-Backbone interact. energy: -1.443 local terms energy: -146.636377 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -1.617 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -204.618894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.618894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.618894 (E_RNA) where: Base-Base interactions energy: -76.925 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.277 local terms energy: -127.417438 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: 7.608 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -201.067430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067430 (E_RNA) where: Base-Base interactions energy: -58.509 where: short stacking energy: -53.492 Base-Backbone interact. energy: 0.259 local terms energy: -142.817295 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: 0.336 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -754.797696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.797696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.797696 (E_RNA) where: Base-Base interactions energy: -506.941 where: short stacking energy: -222.590 Base-Backbone interact. energy: -0.850 local terms energy: -247.006819 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -75.980 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -714.884351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.884351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.884351 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -219.041 Base-Backbone interact. energy: -0.593 local terms energy: -246.245148 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -75.215 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -613.469182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.469182 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -198.405 Base-Backbone interact. energy: -0.246 local terms energy: -226.698562 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -68.273 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -605.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885326 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -182.596 Base-Backbone interact. energy: 0.334 local terms energy: -221.150751 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -58.126 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -494.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455499 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -135.492 Base-Backbone interact. energy: -1.266 local terms energy: -187.588495 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -41.471 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -423.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150714 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.839 local terms energy: -164.229354 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -29.473 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -333.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.238197 (E_RNA) where: Base-Base interactions energy: -154.776 where: short stacking energy: -85.639 Base-Backbone interact. energy: -1.215 local terms energy: -177.247167 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -17.749 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -217.044161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.044161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.044161 (E_RNA) where: Base-Base interactions energy: -64.580 where: short stacking energy: -63.345 Base-Backbone interact. energy: 2.559 local terms energy: -155.023058 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -12.802 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -196.528164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.528164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.528164 (E_RNA) where: Base-Base interactions energy: -60.353 where: short stacking energy: -50.662 Base-Backbone interact. energy: 1.169 local terms energy: -137.344170 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: 0.117 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -181.170672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.170672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.170672 (E_RNA) where: Base-Base interactions energy: -71.435 where: short stacking energy: -47.618 Base-Backbone interact. energy: 0.394 local terms energy: -110.130215 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: 18.165 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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -750.712403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.712403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.712403 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -218.848 Base-Backbone interact. energy: -2.444 local terms energy: -252.909811 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -76.869 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -714.210470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.210470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.210470 (E_RNA) where: Base-Base interactions energy: -475.883 where: short stacking energy: -202.899 Base-Backbone interact. energy: -1.162 local terms energy: -237.165482 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -72.331 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.219889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219889 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -172.163 Base-Backbone interact. energy: 2.006 local terms energy: -221.182021 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -52.622 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -606.391911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.391911 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.112 local terms energy: -221.006549 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -55.337 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -484.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385297 (E_RNA) where: Base-Base interactions energy: -307.400 where: short stacking energy: -133.015 Base-Backbone interact. energy: 0.013 local terms energy: -176.998796 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -29.828 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -412.622138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.622138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.622138 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -128.129 Base-Backbone interact. energy: 0.292 local terms energy: -156.555650 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -26.002 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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -307.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.814221 (E_RNA) where: Base-Base interactions energy: -152.430 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.804 local terms energy: -154.580745 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -19.323 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -220.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.441083 (E_RNA) where: Base-Base interactions energy: -83.906 where: short stacking energy: -71.423 Base-Backbone interact. energy: -0.731 local terms energy: -135.804188 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -30.909 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -227.590220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.590220 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -56.913 Base-Backbone interact. energy: 2.421 local terms energy: -120.609333 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 14.209 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -191.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.583821 (E_RNA) where: Base-Base interactions energy: -66.385 where: short stacking energy: -35.755 Base-Backbone interact. energy: 0.541 local terms energy: -125.740071 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 5.676 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: 274 Temperature: 0.900000 Total energy: -741.863292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.863292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.863292 (E_RNA) where: Base-Base interactions energy: -496.161 where: short stacking energy: -218.113 Base-Backbone interact. energy: -0.134 local terms energy: -245.569005 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -73.699 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -703.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.823337 (E_RNA) where: Base-Base interactions energy: -466.772 where: short stacking energy: -219.397 Base-Backbone interact. energy: -0.197 local terms energy: -236.853671 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -32.461 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -580.824592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.824592 (E_RNA) where: Base-Base interactions energy: -358.603 where: short stacking energy: -186.642 Base-Backbone interact. energy: 1.311 local terms energy: -223.532774 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -58.701 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -576.441733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441733 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -180.748 Base-Backbone interact. energy: -0.057 local terms energy: -212.264781 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -47.027 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -483.141925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.141925 (E_RNA) where: Base-Base interactions energy: -289.868 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.687 local terms energy: -192.587611 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -41.140 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -467.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.758780 (E_RNA) where: Base-Base interactions energy: -278.246 where: short stacking energy: -115.858 Base-Backbone interact. energy: -1.399 local terms energy: -188.113462 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -25.772 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -292.235239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.235239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.235239 (E_RNA) where: Base-Base interactions energy: -133.770 where: short stacking energy: -76.953 Base-Backbone interact. energy: 0.630 local terms energy: -159.095505 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -15.500 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -212.636265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.636265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.636265 (E_RNA) where: Base-Base interactions energy: -77.147 where: short stacking energy: -73.146 Base-Backbone interact. energy: -0.760 local terms energy: -134.729528 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -10.215 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -202.906648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.906648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.906648 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.469 local terms energy: -136.802310 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: 2.837 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -176.925045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.925045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.925045 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.389 local terms energy: -129.593346 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: 4.549 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -759.126607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.126607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.126607 (E_RNA) where: Base-Base interactions energy: -497.782 where: short stacking energy: -219.915 Base-Backbone interact. energy: -0.748 local terms energy: -260.596447 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -72.564 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -730.267772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.267772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.267772 (E_RNA) where: Base-Base interactions energy: -479.748 where: short stacking energy: -207.155 Base-Backbone interact. energy: -0.751 local terms energy: -249.768981 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -68.422 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -622.635105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.635105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.635105 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -202.040 Base-Backbone interact. energy: -0.449 local terms energy: -225.854712 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -61.045 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: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -553.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239280 (E_RNA) where: Base-Base interactions energy: -356.366 where: short stacking energy: -179.336 Base-Backbone interact. energy: 0.136 local terms energy: -197.009219 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -49.356 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -437.681569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.681569 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.759 local terms energy: -189.313429 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -33.256 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -450.076015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.076015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.076015 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -127.333 Base-Backbone interact. energy: 0.462 local terms energy: -196.304420 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -44.057 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -315.066863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.066863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.066863 (E_RNA) where: Base-Base interactions energy: -152.159 where: short stacking energy: -84.838 Base-Backbone interact. energy: -1.823 local terms energy: -161.084445 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -15.186 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -200.092894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.092894 (E_RNA) where: Base-Base interactions energy: -79.187 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.909 local terms energy: -119.996589 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: 10.804 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -211.747296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.747296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.747296 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -41.449 Base-Backbone interact. energy: -1.921 local terms energy: -127.836044 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: 9.101 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -183.604224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.604224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.604224 (E_RNA) where: Base-Base interactions energy: -73.421 where: short stacking energy: -67.754 Base-Backbone interact. energy: 4.031 local terms energy: -114.214266 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 1.125 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -757.922236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.922236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.922236 (E_RNA) where: Base-Base interactions energy: -506.252 where: short stacking energy: -229.306 Base-Backbone interact. energy: -0.329 local terms energy: -251.341416 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -70.412 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -741.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.090975 (E_RNA) where: Base-Base interactions energy: -505.602 where: short stacking energy: -217.632 Base-Backbone interact. energy: 0.719 local terms energy: -236.207659 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -69.613 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -635.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.116385 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -205.113 Base-Backbone interact. energy: 1.258 local terms energy: -223.709574 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -59.674 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -568.339466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339466 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -189.789 Base-Backbone interact. energy: 0.069 local terms energy: -221.642109 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -60.890 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -487.373182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373182 (E_RNA) where: Base-Base interactions energy: -292.217 where: short stacking energy: -134.043 Base-Backbone interact. energy: 0.390 local terms energy: -195.546359 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -33.965 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -457.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.614408 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.187 local terms energy: -194.100345 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -31.943 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -326.517760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.517760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.517760 (E_RNA) where: Base-Base interactions energy: -171.335 where: short stacking energy: -78.868 Base-Backbone interact. energy: 0.826 local terms energy: -156.007938 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -9.341 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -260.146000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.146000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.146000 (E_RNA) where: Base-Base interactions energy: -106.610 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.939 local terms energy: -152.597483 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -14.316 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -207.817504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817504 (E_RNA) where: Base-Base interactions energy: -75.521 where: short stacking energy: -61.550 Base-Backbone interact. energy: 2.138 local terms energy: -134.434329 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: 4.194 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -191.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.642589 (E_RNA) where: Base-Base interactions energy: -53.823 where: short stacking energy: -51.692 Base-Backbone interact. energy: 1.936 local terms energy: -139.755155 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -3.663 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -750.553617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.553617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.553617 (E_RNA) where: Base-Base interactions energy: -501.219 where: short stacking energy: -225.429 Base-Backbone interact. energy: 0.226 local terms energy: -249.561069 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -71.752 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -740.249756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.249756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.249756 (E_RNA) where: Base-Base interactions energy: -492.031 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.223 local terms energy: -247.996457 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -597.909312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909312 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -186.348 Base-Backbone interact. energy: 0.287 local terms energy: -219.246724 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -53.817 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: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -566.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154645 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -188.098 Base-Backbone interact. energy: -0.198 local terms energy: -208.939554 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -23.661 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -515.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033840 (E_RNA) where: Base-Base interactions energy: -322.288 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.446 local terms energy: -192.299241 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.972 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -458.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.518006 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -148.059 Base-Backbone interact. energy: 1.195 local terms energy: -189.497768 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.088 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -300.748636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.748636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.748636 (E_RNA) where: Base-Base interactions energy: -138.106 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.286 local terms energy: -162.356576 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -15.577 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: 277 Temperature: 1.250000 Total energy: -206.641032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.641032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.641032 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.240 local terms energy: -135.865329 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -5.058 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -209.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.556978 (E_RNA) where: Base-Base interactions energy: -76.747 where: short stacking energy: -62.502 Base-Backbone interact. energy: 0.860 local terms energy: -133.669530 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -2.432 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -210.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220752 (E_RNA) where: Base-Base interactions energy: -70.994 where: short stacking energy: -59.216 Base-Backbone interact. energy: 0.200 local terms energy: -139.426707 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -1.717 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -750.343725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.343725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.343725 (E_RNA) where: Base-Base interactions energy: -513.792 where: short stacking energy: -225.187 Base-Backbone interact. energy: 1.967 local terms energy: -238.518723 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -74.532 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -729.818361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.818361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.818361 (E_RNA) where: Base-Base interactions energy: -491.410 where: short stacking energy: -220.466 Base-Backbone interact. energy: -0.438 local terms energy: -237.969773 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -76.757 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -610.161061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.161061 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -193.477 Base-Backbone interact. energy: 0.641 local terms energy: -212.111199 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -53.554 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -580.738710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738710 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -177.950 Base-Backbone interact. energy: 0.159 local terms energy: -217.769354 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -52.318 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -553.627824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627824 (E_RNA) where: Base-Base interactions energy: -321.800 where: short stacking energy: -149.040 Base-Backbone interact. energy: -1.081 local terms energy: -230.747041 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -52.382 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -429.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.812104 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.084 local terms energy: -180.420340 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -35.837 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -246.911418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.911418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.911418 (E_RNA) where: Base-Base interactions energy: -87.747 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.377 local terms energy: -158.787964 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -14.946 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -223.545383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.545383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.545383 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.865 local terms energy: -134.896461 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -1.929 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -194.310032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.310032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.310032 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -68.404 Base-Backbone interact. energy: 0.473 local terms energy: -109.869613 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 12.431 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -190.349262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.349262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.349262 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -42.429 Base-Backbone interact. energy: 0.983 local terms energy: -128.349172 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: 1.587 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -767.693830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.693830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.693830 (E_RNA) where: Base-Base interactions energy: -517.835 where: short stacking energy: -226.463 Base-Backbone interact. energy: -0.404 local terms energy: -249.454839 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -72.474 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -731.693324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.693324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.693324 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -217.970 Base-Backbone interact. energy: -0.187 local terms energy: -238.123718 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -71.325 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -606.861694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861694 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.327 local terms energy: -221.985232 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -57.509 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -568.714324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714324 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -166.710 Base-Backbone interact. energy: 4.051 local terms energy: -213.965488 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -47.383 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -550.338615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338615 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.176 local terms energy: -214.548512 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.765 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -459.328352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.328352 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.136 local terms energy: -197.102435 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -33.948 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -286.374767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.374767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.374767 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -86.328 Base-Backbone interact. energy: 2.684 local terms energy: -145.276110 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -10.251 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -244.876782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.876782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.876782 (E_RNA) where: Base-Base interactions energy: -110.771 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.038 local terms energy: -134.067940 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -4.506 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -202.865390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.865390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.865390 (E_RNA) where: Base-Base interactions energy: -81.471 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.516 local terms energy: -120.878626 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: 6.266 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -185.883701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.883701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.883701 (E_RNA) where: Base-Base interactions energy: -52.119 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.617 local terms energy: -133.147386 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: 10.073 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -762.416833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.416833 (E_RNA) where: Base-Base interactions energy: -507.797 where: short stacking energy: -223.911 Base-Backbone interact. energy: -1.419 local terms energy: -253.200847 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -71.139 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -732.498477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.498477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.498477 (E_RNA) where: Base-Base interactions energy: -495.782 where: short stacking energy: -222.094 Base-Backbone interact. energy: 0.616 local terms energy: -237.332294 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -64.480 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.870638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870638 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.351 local terms energy: -218.278450 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -56.543 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -543.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840209 (E_RNA) where: Base-Base interactions energy: -343.054 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.189 local terms energy: -200.597130 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -48.853 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -567.615535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615535 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -182.572 Base-Backbone interact. energy: -0.475 local terms energy: -196.470511 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -46.800 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -413.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.514047 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.171 local terms energy: -178.195907 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -28.987 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -304.383897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.383897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383897 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -78.549 Base-Backbone interact. energy: 0.984 local terms energy: -151.302787 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -22.921 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -272.755491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.755491 (E_RNA) where: Base-Base interactions energy: -134.442 where: short stacking energy: -76.070 Base-Backbone interact. energy: 3.733 local terms energy: -142.046144 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -10.042 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -200.728920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.728920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.728920 (E_RNA) where: Base-Base interactions energy: -62.112 where: short stacking energy: -57.529 Base-Backbone interact. energy: -0.569 local terms energy: -138.047664 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: 0.662 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -170.033912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.033912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.033912 (E_RNA) where: Base-Base interactions energy: -61.634 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.062 local terms energy: -108.337982 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: 6.551 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -772.633499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.633499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.633499 (E_RNA) where: Base-Base interactions energy: -514.766 where: short stacking energy: -237.252 Base-Backbone interact. energy: 0.257 local terms energy: -258.124098 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -77.192 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -723.545605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.545605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.545605 (E_RNA) where: Base-Base interactions energy: -486.711 where: short stacking energy: -208.306 Base-Backbone interact. energy: 0.419 local terms energy: -237.253610 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -65.932 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.378887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378887 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -185.562 Base-Backbone interact. energy: -0.566 local terms energy: -222.593049 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -48.449 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -579.735498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735498 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -182.889 Base-Backbone interact. energy: -0.878 local terms energy: -215.548321 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -59.043 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: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -519.730203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730203 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -160.072 Base-Backbone interact. energy: 0.809 local terms energy: -203.564488 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -42.206 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -429.846571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846571 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.514 local terms energy: -170.824498 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -23.442 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: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -277.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.149636 (E_RNA) where: Base-Base interactions energy: -112.028 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.316 local terms energy: -164.806005 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -6.605 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -208.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.140343 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -62.369 Base-Backbone interact. energy: 2.474 local terms energy: -140.887205 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -7.628 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -205.666974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.666974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.666974 (E_RNA) where: Base-Base interactions energy: -65.473 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.511 local terms energy: -139.682701 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: 3.703 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -184.368141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.368141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.368141 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -38.025 Base-Backbone interact. energy: -0.716 local terms energy: -145.056939 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: 4.096 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: 282 Temperature: 0.900000 Total energy: -764.444199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.444199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.444199 (E_RNA) where: Base-Base interactions energy: -523.876 where: short stacking energy: -235.448 Base-Backbone interact. energy: -0.288 local terms energy: -240.279570 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -72.939 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -725.319351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.319351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.319351 (E_RNA) where: Base-Base interactions energy: -486.275 where: short stacking energy: -211.731 Base-Backbone interact. energy: -1.412 local terms energy: -237.632102 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -67.463 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -595.475550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475550 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.459 local terms energy: -226.859275 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -56.512 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -579.739107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739107 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -177.342 Base-Backbone interact. energy: 0.021 local terms energy: -214.818604 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -53.669 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -531.721813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.721813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721813 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -151.339 Base-Backbone interact. energy: 0.913 local terms energy: -205.110036 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -43.050 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -428.789635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789635 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -123.960 Base-Backbone interact. energy: 1.392 local terms energy: -172.467703 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -26.011 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -307.646380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.646380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.646380 (E_RNA) where: Base-Base interactions energy: -135.735 where: short stacking energy: -99.410 Base-Backbone interact. energy: -1.221 local terms energy: -170.690488 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -25.011 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -222.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.410400 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -79.224 Base-Backbone interact. energy: 0.112 local terms energy: -142.054914 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -3.091 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -192.426858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.426858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.426858 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.116 local terms energy: -123.891774 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: 11.178 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -182.597749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.597749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.597749 (E_RNA) where: Base-Base interactions energy: -62.215 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.024 local terms energy: -120.358283 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: 2.184 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -767.736163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.736163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.736163 (E_RNA) where: Base-Base interactions energy: -519.440 where: short stacking energy: -227.788 Base-Backbone interact. energy: -0.634 local terms energy: -247.662365 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -74.964 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -715.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.633596 (E_RNA) where: Base-Base interactions energy: -484.286 where: short stacking energy: -204.909 Base-Backbone interact. energy: -0.678 local terms energy: -230.670469 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -64.327 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -597.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604884 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -184.457 Base-Backbone interact. energy: 2.310 local terms energy: -228.462678 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -60.918 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -584.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913516 (E_RNA) where: Base-Base interactions energy: -351.671 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.744 local terms energy: -232.498531 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -63.407 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -500.418717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418717 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.034 local terms energy: -199.799585 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -55.225 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -436.062826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.062826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062826 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.971 local terms energy: -196.606729 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -33.207 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -301.713117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713117 (E_RNA) where: Base-Base interactions energy: -140.835 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.383 local terms energy: -160.495456 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -18.784 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -218.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418479 (E_RNA) where: Base-Base interactions energy: -64.704 where: short stacking energy: -53.839 Base-Backbone interact. energy: 0.319 local terms energy: -154.033226 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -3.591 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -202.622387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.622387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.622387 (E_RNA) where: Base-Base interactions energy: -73.778 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.461 local terms energy: -128.383310 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -6.496 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -200.617887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.617887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.617887 (E_RNA) where: Base-Base interactions energy: -77.638 where: short stacking energy: -55.996 Base-Backbone interact. energy: -0.556 local terms energy: -122.424416 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -4.771 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -761.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.954557 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -226.960 Base-Backbone interact. energy: -1.196 local terms energy: -252.648582 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -70.262 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -713.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.358069 (E_RNA) where: Base-Base interactions energy: -478.668 where: short stacking energy: -215.489 Base-Backbone interact. energy: -0.286 local terms energy: -234.404410 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -73.683 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -594.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474549 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -187.312 Base-Backbone interact. energy: -0.254 local terms energy: -207.875839 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -55.371 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -568.241258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241258 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -180.691 Base-Backbone interact. energy: -0.785 local terms energy: -226.730876 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -58.932 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -476.668701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.668701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668701 (E_RNA) where: Base-Base interactions energy: -283.553 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.121 local terms energy: -192.994713 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -39.705 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -443.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920502 (E_RNA) where: Base-Base interactions energy: -281.318 where: short stacking energy: -133.202 Base-Backbone interact. energy: 2.383 local terms energy: -164.985560 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -30.557 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -295.032010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.032010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032010 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.133 local terms energy: -144.193792 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -8.323 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -212.878643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.878643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.878643 (E_RNA) where: Base-Base interactions energy: -84.712 where: short stacking energy: -84.073 Base-Backbone interact. energy: 0.946 local terms energy: -129.112863 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -7.205 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -197.024597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.024597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.024597 (E_RNA) where: Base-Base interactions energy: -74.714 where: short stacking energy: -39.343 Base-Backbone interact. energy: -2.278 local terms energy: -120.032473 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 6.857 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -193.545673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545673 (E_RNA) where: Base-Base interactions energy: -69.927 where: short stacking energy: -51.145 Base-Backbone interact. energy: 0.860 local terms energy: -124.478822 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: 3.518 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -752.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.020768 (E_RNA) where: Base-Base interactions energy: -505.525 where: short stacking energy: -229.949 Base-Backbone interact. energy: -0.963 local terms energy: -245.533616 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -74.719 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -730.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.979026 (E_RNA) where: Base-Base interactions energy: -484.223 where: short stacking energy: -206.387 Base-Backbone interact. energy: -0.463 local terms energy: -246.292881 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -69.393 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -599.137943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137943 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -184.644 Base-Backbone interact. energy: -0.789 local terms energy: -212.859860 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -58.313 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.987914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987914 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.178 local terms energy: -216.296772 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -58.752 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -501.123249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.123249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.123249 (E_RNA) where: Base-Base interactions energy: -292.039 where: short stacking energy: -141.741 Base-Backbone interact. energy: 0.140 local terms energy: -209.224233 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -38.245 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -440.969001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969001 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.096 local terms energy: -189.276529 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -33.651 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -279.673734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.673734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673734 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -82.270 Base-Backbone interact. energy: 0.031 local terms energy: -144.555764 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -9.837 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -211.274407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.274407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.274407 (E_RNA) where: Base-Base interactions energy: -76.642 where: short stacking energy: -57.086 Base-Backbone interact. energy: -1.195 local terms energy: -133.437603 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -2.088 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -208.453531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.453531 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -46.071 Base-Backbone interact. energy: 0.347 local terms energy: -148.602711 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -3.686 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -180.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.220541 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -51.925 Base-Backbone interact. energy: -0.950 local terms energy: -108.651668 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 3.367 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -751.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.739195 (E_RNA) where: Base-Base interactions energy: -502.973 where: short stacking energy: -229.368 Base-Backbone interact. energy: -1.499 local terms energy: -247.267265 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -76.598 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -761.548641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.548641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.548641 (E_RNA) where: Base-Base interactions energy: -504.673 where: short stacking energy: -228.067 Base-Backbone interact. energy: -1.298 local terms energy: -255.577822 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -75.031 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.033499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.033499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033499 (E_RNA) where: Base-Base interactions energy: -354.139 where: short stacking energy: -190.483 Base-Backbone interact. energy: -0.015 local terms energy: -236.879104 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -68.783 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -606.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812266 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -199.165 Base-Backbone interact. energy: -0.209 local terms energy: -214.580037 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -61.990 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -488.658628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.658628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.658628 (E_RNA) where: Base-Base interactions energy: -307.150 where: short stacking energy: -146.365 Base-Backbone interact. energy: -1.454 local terms energy: -180.054925 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -35.370 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -437.486046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.486046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.486046 (E_RNA) where: Base-Base interactions energy: -243.365 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.975 local terms energy: -195.095435 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -34.830 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -250.476463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.476463 (E_RNA) where: Base-Base interactions energy: -110.530 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.334 local terms energy: -139.612895 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: 6.014 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -226.635020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.635020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.635020 (E_RNA) where: Base-Base interactions energy: -97.675 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.747 local terms energy: -128.212378 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -0.499 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -190.376231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.376231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.376231 (E_RNA) where: Base-Base interactions energy: -65.131 where: short stacking energy: -56.926 Base-Backbone interact. energy: -1.232 local terms energy: -124.013147 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: 7.151 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -184.151169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.151169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.151169 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -52.263 Base-Backbone interact. energy: -0.301 local terms energy: -114.871497 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: 1.593 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -741.010105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.010105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.010105 (E_RNA) where: Base-Base interactions energy: -481.687 where: short stacking energy: -219.032 Base-Backbone interact. energy: -0.486 local terms energy: -258.837143 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -73.554 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -748.833030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.833030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.833030 (E_RNA) where: Base-Base interactions energy: -502.649 where: short stacking energy: -214.970 Base-Backbone interact. energy: -0.213 local terms energy: -245.971583 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -74.117 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -610.918401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918401 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -193.685 Base-Backbone interact. energy: 2.009 local terms energy: -235.329993 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -65.258 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -617.539527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.539527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539527 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -185.584 Base-Backbone interact. energy: -1.495 local terms energy: -222.826606 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -52.428 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -503.132409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.132409 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.344 local terms energy: -191.603680 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -43.012 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: 287 Temperature: 1.150000 Total energy: -388.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763474 (E_RNA) where: Base-Base interactions energy: -231.173 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.807 local terms energy: -156.783384 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -17.313 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -232.855433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.855433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855433 (E_RNA) where: Base-Base interactions energy: -87.293 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.471 local terms energy: -145.090836 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: 0.728 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -206.992057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.992057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.992057 (E_RNA) where: Base-Base interactions energy: -70.261 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.887 local terms energy: -135.844007 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: 6.284 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -201.896331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.896331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.896331 (E_RNA) where: Base-Base interactions energy: -65.110 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.607 local terms energy: -136.179168 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -4.837 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -194.390531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.390531 (E_RNA) where: Base-Base interactions energy: -71.358 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.737 local terms energy: -122.295353 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -0.694 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -743.836327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.836327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.836327 (E_RNA) where: Base-Base interactions energy: -499.066 where: short stacking energy: -227.765 Base-Backbone interact. energy: -0.363 local terms energy: -244.406938 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -74.295 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -736.789475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.789475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.789475 (E_RNA) where: Base-Base interactions energy: -502.950 where: short stacking energy: -219.443 Base-Backbone interact. energy: -1.173 local terms energy: -232.666701 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -68.377 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -633.256211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.256211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256211 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.351 local terms energy: -219.207188 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -46.854 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.238694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238694 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.185 local terms energy: -231.610761 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -65.384 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -501.575159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575159 (E_RNA) where: Base-Base interactions energy: -304.035 where: short stacking energy: -160.461 Base-Backbone interact. energy: -1.161 local terms energy: -196.379138 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.795 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -404.116430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.116430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116430 (E_RNA) where: Base-Base interactions energy: -228.838 where: short stacking energy: -102.453 Base-Backbone interact. energy: 0.412 local terms energy: -175.690527 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -22.109 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -228.125869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.125869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.125869 (E_RNA) where: Base-Base interactions energy: -80.819 where: short stacking energy: -57.881 Base-Backbone interact. energy: 1.965 local terms energy: -149.272417 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -0.497 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -212.193618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.193618 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -67.493 Base-Backbone interact. energy: 9.126 local terms energy: -146.815805 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -2.275 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -195.152237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.152237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.152237 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -49.877 Base-Backbone interact. energy: 1.370 local terms energy: -131.158775 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: 9.735 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -179.197161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.197161 (E_RNA) where: Base-Base interactions energy: -48.120 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.169 local terms energy: -130.908056 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: 14.464 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -751.758183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.758183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.758183 (E_RNA) where: Base-Base interactions energy: -502.846 where: short stacking energy: -235.694 Base-Backbone interact. energy: 0.022 local terms energy: -248.934049 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -74.406 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -738.243270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.243270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.243270 (E_RNA) where: Base-Base interactions energy: -484.332 where: short stacking energy: -212.288 Base-Backbone interact. energy: -1.145 local terms energy: -252.766518 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -73.815 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -643.586945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.586945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.586945 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -195.035 Base-Backbone interact. energy: -0.233 local terms energy: -208.109847 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -56.285 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -576.960014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960014 (E_RNA) where: Base-Base interactions energy: -365.910 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.284 local terms energy: -210.766228 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -59.270 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -480.277378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277378 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -149.920 Base-Backbone interact. energy: -1.002 local terms energy: -192.618145 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -43.795 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -393.722694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722694 (E_RNA) where: Base-Base interactions energy: -222.520 where: short stacking energy: -109.767 Base-Backbone interact. energy: -1.528 local terms energy: -169.674746 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -20.837 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -221.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.652735 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -52.621 Base-Backbone interact. energy: 2.128 local terms energy: -130.856539 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 6.459 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -219.274375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.274375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.274375 (E_RNA) where: Base-Base interactions energy: -84.642 where: short stacking energy: -64.031 Base-Backbone interact. energy: -0.943 local terms energy: -133.688888 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: 7.645 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -219.822777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.822777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.822777 (E_RNA) where: Base-Base interactions energy: -88.505 where: short stacking energy: -76.592 Base-Backbone interact. energy: 7.023 local terms energy: -138.341057 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -9.315 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -188.142376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.142376 (E_RNA) where: Base-Base interactions energy: -59.364 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.914 local terms energy: -127.865048 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: 4.098 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -752.882560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.882560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.882560 (E_RNA) where: Base-Base interactions energy: -508.867 where: short stacking energy: -229.915 Base-Backbone interact. energy: 0.558 local terms energy: -244.573896 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -77.938 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: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -740.892270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.892270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.892270 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -218.802 Base-Backbone interact. energy: -0.901 local terms energy: -251.834027 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -73.608 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -646.883621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.883621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.883621 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -195.542 Base-Backbone interact. energy: -0.476 local terms energy: -230.402259 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -63.837 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.362783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362783 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -189.720 Base-Backbone interact. energy: -0.243 local terms energy: -216.669866 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -62.960 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -456.486024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.486024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.486024 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -137.267 Base-Backbone interact. energy: 2.992 local terms energy: -198.924194 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -40.641 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -430.474988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.474988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.474988 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.258 local terms energy: -174.895111 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -18.951 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -236.076480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.076480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076480 (E_RNA) where: Base-Base interactions energy: -84.562 where: short stacking energy: -64.716 Base-Backbone interact. energy: 1.138 local terms energy: -152.652411 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -8.823 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -203.700946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.700946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700946 (E_RNA) where: Base-Base interactions energy: -78.196 where: short stacking energy: -73.072 Base-Backbone interact. energy: 0.222 local terms energy: -125.726334 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -5.453 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -204.091815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.091815 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.925 local terms energy: -117.751114 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: 1.912 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -179.356325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.356325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.356325 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.895 local terms energy: -121.486501 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: 14.466 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -746.469355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.469355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.469355 (E_RNA) where: Base-Base interactions energy: -504.902 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.355 local terms energy: -241.212141 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -69.035 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -729.590050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.590050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.590050 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -231.269 Base-Backbone interact. energy: -0.900 local terms energy: -248.749540 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -70.797 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -640.603077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.603077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.603077 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -195.269 Base-Backbone interact. energy: 0.424 local terms energy: -218.278328 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -59.828 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -563.962468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.962468 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -190.121 Base-Backbone interact. energy: 1.814 local terms energy: -206.563021 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -53.189 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -469.272033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272033 (E_RNA) where: Base-Base interactions energy: -269.162 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.314 local terms energy: -199.795795 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -39.697 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -417.714523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714523 (E_RNA) where: Base-Base interactions energy: -245.726 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.503 local terms energy: -171.485147 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.702 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -227.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.491171 (E_RNA) where: Base-Base interactions energy: -55.403 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.271 local terms energy: -171.817312 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -5.398 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -218.214047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.214047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.214047 (E_RNA) where: Base-Base interactions energy: -76.348 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.935 local terms energy: -140.931144 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -29.297 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -200.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.365158 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -55.836 Base-Backbone interact. energy: -0.809 local terms energy: -133.438695 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: 7.242 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -173.371549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.371549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.371549 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -34.525 Base-Backbone interact. energy: 0.155 local terms energy: -133.546478 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: 2.723 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -761.316919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.316919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.316919 (E_RNA) where: Base-Base interactions energy: -505.014 where: short stacking energy: -228.282 Base-Backbone interact. energy: 2.023 local terms energy: -258.326067 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -76.406 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -739.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361867 (E_RNA) where: Base-Base interactions energy: -498.297 where: short stacking energy: -217.327 Base-Backbone interact. energy: -0.499 local terms energy: -240.566040 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -73.710 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -627.032042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.032042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.032042 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -184.926 Base-Backbone interact. energy: -0.336 local terms energy: -229.866394 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -55.885 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -564.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861398 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.539 local terms energy: -201.574476 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -51.180 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -496.412773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.412773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.412773 (E_RNA) where: Base-Base interactions energy: -300.800 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.214 local terms energy: -195.398223 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -42.638 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -409.124826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.124826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.124826 (E_RNA) where: Base-Base interactions energy: -234.324 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.543 local terms energy: -174.258033 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -21.501 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -244.782795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.782795 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.437 local terms energy: -139.987532 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -14.676 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -221.868192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.868192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.868192 (E_RNA) where: Base-Base interactions energy: -88.288 where: short stacking energy: -75.720 Base-Backbone interact. energy: -0.626 local terms energy: -132.953905 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -200.848433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.848433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.848433 (E_RNA) where: Base-Base interactions energy: -69.113 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.114 local terms energy: -131.621745 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -1.227 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -182.761732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.761732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.761732 (E_RNA) where: Base-Base interactions energy: -63.130 where: short stacking energy: -47.152 Base-Backbone interact. energy: -1.297 local terms energy: -118.334427 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: 3.675 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: 293 Temperature: 0.900000 Total energy: -767.485438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.485438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.485438 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -241.457 Base-Backbone interact. energy: -0.216 local terms energy: -250.112891 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -76.023 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -715.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.980591 (E_RNA) where: Base-Base interactions energy: -478.292 where: short stacking energy: -227.258 Base-Backbone interact. energy: -0.278 local terms energy: -237.410150 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -71.712 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -655.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809184 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -202.753 Base-Backbone interact. energy: 0.154 local terms energy: -228.353438 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -60.708 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -580.286484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286484 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.654 local terms energy: -216.457550 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -526.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326870 (E_RNA) where: Base-Base interactions energy: -326.100 where: short stacking energy: -168.671 Base-Backbone interact. energy: 0.973 local terms energy: -201.200060 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -43.229 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -422.762455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.762455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762455 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.156 local terms energy: -183.268351 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -29.071 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -227.458351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458351 (E_RNA) where: Base-Base interactions energy: -89.300 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.560 local terms energy: -137.598079 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 2.515 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -202.438771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438771 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.137 local terms energy: -120.855512 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: 0.219 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -194.913341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.913341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.913341 (E_RNA) where: Base-Base interactions energy: -71.324 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.594 local terms energy: -122.996073 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: 4.194 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -220.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.235708 (E_RNA) where: Base-Base interactions energy: -86.510 where: short stacking energy: -71.366 Base-Backbone interact. energy: 0.192 local terms energy: -133.917865 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -4.196 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -772.834849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.834849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.834849 (E_RNA) where: Base-Base interactions energy: -514.936 where: short stacking energy: -236.827 Base-Backbone interact. energy: -0.576 local terms energy: -257.322134 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -74.571 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -724.140069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.140069 (E_RNA) where: Base-Base interactions energy: -480.340 where: short stacking energy: -229.221 Base-Backbone interact. energy: -0.234 local terms energy: -243.566131 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -75.062 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -654.355623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.355623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.355623 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -195.026 Base-Backbone interact. energy: -0.888 local terms energy: -221.641945 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -57.661 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -596.769041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769041 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -190.414 Base-Backbone interact. energy: -0.623 local terms energy: -217.990793 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -56.820 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -504.057379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.057379 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -140.877 Base-Backbone interact. energy: -1.747 local terms energy: -202.095873 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -37.967 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -401.946352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.946352 (E_RNA) where: Base-Base interactions energy: -224.618 where: short stacking energy: -112.294 Base-Backbone interact. energy: 1.786 local terms energy: -179.113595 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -28.336 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -243.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.323725 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -72.336 Base-Backbone interact. energy: 1.288 local terms energy: -159.675141 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -7.107 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: 294 Temperature: 1.250000 Total energy: -216.610876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.610876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610876 (E_RNA) where: Base-Base interactions energy: -74.426 where: short stacking energy: -59.520 Base-Backbone interact. energy: 0.714 local terms energy: -142.898984 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -8.377 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -198.746406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.746406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.746406 (E_RNA) where: Base-Base interactions energy: -68.633 where: short stacking energy: -64.199 Base-Backbone interact. energy: 0.720 local terms energy: -130.833378 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: 0.762 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -205.245593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.245593 (E_RNA) where: Base-Base interactions energy: -80.656 where: short stacking energy: -56.449 Base-Backbone interact. energy: -0.082 local terms energy: -124.507191 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: 4.296 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: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -761.863577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.863577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.863577 (E_RNA) where: Base-Base interactions energy: -505.638 where: short stacking energy: -221.967 Base-Backbone interact. energy: -0.915 local terms energy: -255.309967 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -76.826 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -726.800127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.800127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.800127 (E_RNA) where: Base-Base interactions energy: -484.210 where: short stacking energy: -216.591 Base-Backbone interact. energy: -0.538 local terms energy: -242.052357 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -71.565 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -659.703803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.703803 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -200.352 Base-Backbone interact. energy: -0.469 local terms energy: -234.057176 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -61.014 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -584.627452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627452 (E_RNA) where: Base-Base interactions energy: -361.998 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.970 local terms energy: -221.659041 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -56.545 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -489.975438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.975438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.975438 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -139.392 Base-Backbone interact. energy: 0.616 local terms energy: -205.799981 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -35.037 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -407.128954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.128954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.128954 (E_RNA) where: Base-Base interactions energy: -216.869 where: short stacking energy: -104.711 Base-Backbone interact. energy: 0.704 local terms energy: -190.963447 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -25.466 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: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -230.375827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.375827 (E_RNA) where: Base-Base interactions energy: -73.615 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.837 local terms energy: -155.923724 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -10.572 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -219.387935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387935 (E_RNA) where: Base-Base interactions energy: -74.383 where: short stacking energy: -50.988 Base-Backbone interact. energy: 2.352 local terms energy: -147.356096 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 6.602 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -209.390736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.390736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.390736 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.596 local terms energy: -145.277233 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -0.066 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -190.085572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.085572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.085572 (E_RNA) where: Base-Base interactions energy: -64.597 where: short stacking energy: -46.239 Base-Backbone interact. energy: 1.450 local terms energy: -126.938780 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: 6.933 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -757.257347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.257347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.257347 (E_RNA) where: Base-Base interactions energy: -518.373 where: short stacking energy: -221.719 Base-Backbone interact. energy: -0.739 local terms energy: -238.144897 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -70.768 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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -737.856924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.856924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.856924 (E_RNA) where: Base-Base interactions energy: -494.626 where: short stacking energy: -223.996 Base-Backbone interact. energy: -0.635 local terms energy: -242.595920 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -74.267 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828335 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -186.916 Base-Backbone interact. energy: 0.496 local terms energy: -230.096169 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -35.457 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -636.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.423053 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -184.259 Base-Backbone interact. energy: -1.348 local terms energy: -230.423897 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -32.020 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -469.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.127015 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -140.927 Base-Backbone interact. energy: 0.494 local terms energy: -207.627670 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -45.521 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -421.748765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.748765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748765 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.236 local terms energy: -179.756747 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -37.005 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -238.436035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436035 (E_RNA) where: Base-Base interactions energy: -88.308 where: short stacking energy: -57.794 Base-Backbone interact. energy: 0.127 local terms energy: -150.255556 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -9.157 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -208.504155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.504155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.504155 (E_RNA) where: Base-Base interactions energy: -75.577 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.858 local terms energy: -132.069808 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -0.697 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -200.471794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.471794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.471794 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.254 local terms energy: -134.669719 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -3.795 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -178.520522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.520522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.520522 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -34.941 Base-Backbone interact. energy: 7.731 local terms energy: -149.032867 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: 2.506 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -761.125757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.125757 (E_RNA) where: Base-Base interactions energy: -510.497 where: short stacking energy: -229.516 Base-Backbone interact. energy: -0.261 local terms energy: -250.367522 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -80.254 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -729.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.292073 (E_RNA) where: Base-Base interactions energy: -497.753 where: short stacking energy: -226.800 Base-Backbone interact. energy: 1.729 local terms energy: -233.268903 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -69.555 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -598.808065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808065 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.627 local terms energy: -227.258546 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -63.503 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -611.430350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430350 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -195.163 Base-Backbone interact. energy: -1.395 local terms energy: -204.775967 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -51.863 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -472.718592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.718592 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.495 local terms energy: -174.335646 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.011 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -442.654327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.654327 (E_RNA) where: Base-Base interactions energy: -250.691 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.149 local terms energy: -191.814166 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -34.256 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -226.465344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.465344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.465344 (E_RNA) where: Base-Base interactions energy: -85.343 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.488 local terms energy: -140.633462 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -0.469 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -212.125953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.125953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125953 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -55.799 Base-Backbone interact. energy: -1.605 local terms energy: -152.725491 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: 0.689 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -195.287139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.287139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.287139 (E_RNA) where: Base-Base interactions energy: -60.596 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.824 local terms energy: -133.867272 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -4.771 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -188.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.705073 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.579 local terms energy: -131.823830 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: 0.368 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: 298 Temperature: 0.900000 Total energy: -759.262283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.262283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.262283 (E_RNA) where: Base-Base interactions energy: -510.759 where: short stacking energy: -234.064 Base-Backbone interact. energy: 1.345 local terms energy: -249.847807 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -74.560 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -733.819669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.819669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.819669 (E_RNA) where: Base-Base interactions energy: -489.452 where: short stacking energy: -222.963 Base-Backbone interact. energy: -1.241 local terms energy: -243.126813 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -73.582 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -615.503132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.503132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.503132 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -190.895 Base-Backbone interact. energy: 2.351 local terms energy: -219.167544 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.319 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: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -538.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438492 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.273 local terms energy: -214.077177 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -51.744 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -458.227814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.227814 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.129 local terms energy: -180.628217 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -39.947 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -451.391460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.391460 (E_RNA) where: Base-Base interactions energy: -277.496 where: short stacking energy: -141.976 Base-Backbone interact. energy: 1.601 local terms energy: -175.496672 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -30.265 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -220.136657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.136657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136657 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.395 local terms energy: -147.363405 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -1.582 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -217.855107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.855107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.855107 (E_RNA) where: Base-Base interactions energy: -83.964 where: short stacking energy: -61.582 Base-Backbone interact. energy: -1.662 local terms energy: -132.229147 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -4.128 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -220.688707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.688707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.688707 (E_RNA) where: Base-Base interactions energy: -74.952 where: short stacking energy: -71.369 Base-Backbone interact. energy: -0.222 local terms energy: -145.514783 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -11.230 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -185.691443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.691443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.691443 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -51.218 Base-Backbone interact. energy: 1.456 local terms energy: -119.705820 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: 11.454 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: 299 Temperature: 0.900000 Total energy: -747.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.226778 (E_RNA) where: Base-Base interactions energy: -496.296 where: short stacking energy: -220.146 Base-Backbone interact. energy: -0.730 local terms energy: -250.200137 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -72.108 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -732.659294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.659294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.659294 (E_RNA) where: Base-Base interactions energy: -485.804 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.640 local terms energy: -246.215207 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -71.844 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -629.746350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.746350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.746350 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -205.246 Base-Backbone interact. energy: -0.602 local terms energy: -222.574635 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -62.976 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -577.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859204 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.308 local terms energy: -225.561871 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -52.284 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -455.936031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.936031 (E_RNA) where: Base-Base interactions energy: -252.650 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.544 local terms energy: -202.742074 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -28.858 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -449.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.636744 (E_RNA) where: Base-Base interactions energy: -275.215 where: short stacking energy: -134.024 Base-Backbone interact. energy: -1.027 local terms energy: -173.394390 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -249.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.319651 (E_RNA) where: Base-Base interactions energy: -102.261 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.004 local terms energy: -147.055033 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -4.908 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -215.798122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.798122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.798122 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.596 local terms energy: -138.722467 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -2.891 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: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -202.139205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.139205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.139205 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -46.645 Base-Backbone interact. energy: 1.625 local terms energy: -153.531984 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: 2.067 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -206.064287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.064287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.064287 (E_RNA) where: Base-Base interactions energy: -81.646 where: short stacking energy: -59.522 Base-Backbone interact. energy: -1.285 local terms energy: -123.133220 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: 2.200 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -748.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.198079 (E_RNA) where: Base-Base interactions energy: -496.016 where: short stacking energy: -221.480 Base-Backbone interact. energy: -0.594 local terms energy: -251.588124 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -74.927 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -759.839726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.839726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.839726 (E_RNA) where: Base-Base interactions energy: -516.828 where: short stacking energy: -233.731 Base-Backbone interact. energy: 0.477 local terms energy: -243.489002 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -80.792 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -615.981285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.981285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.981285 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -191.343 Base-Backbone interact. energy: 1.088 local terms energy: -221.118825 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -51.892 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.469403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469403 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.516 local terms energy: -226.212917 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -55.911 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: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -474.466556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.466556 (E_RNA) where: Base-Base interactions energy: -282.823 where: short stacking energy: -147.937 Base-Backbone interact. energy: 0.049 local terms energy: -191.691799 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -32.055 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -393.780786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.780786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.780786 (E_RNA) where: Base-Base interactions energy: -229.684 where: short stacking energy: -115.099 Base-Backbone interact. energy: -1.606 local terms energy: -162.490487 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -21.456 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -271.567087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567087 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.917 local terms energy: -147.485629 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -1.910 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -223.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.284322 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.405 local terms energy: -141.692645 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -6.429 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -206.982888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.982888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.982888 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.653 local terms energy: -134.067453 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: 1.156 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -195.904665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.904665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.904665 (E_RNA) where: Base-Base interactions energy: -63.048 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.604 local terms energy: -132.252984 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -2.796 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -750.526785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.526785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.526785 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -229.700 Base-Backbone interact. energy: -0.648 local terms energy: -251.686992 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -73.565 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -751.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.052273 (E_RNA) where: Base-Base interactions energy: -503.547 where: short stacking energy: -219.514 Base-Backbone interact. energy: 0.833 local terms energy: -248.337546 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -71.562 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -636.034427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.034427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.034427 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -187.237 Base-Backbone interact. energy: -0.937 local terms energy: -228.948358 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -555.827044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827044 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -179.765 Base-Backbone interact. energy: 1.656 local terms energy: -190.291251 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -52.794 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -492.262017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262017 (E_RNA) where: Base-Base interactions energy: -289.583 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.577 local terms energy: -202.101762 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.138 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -364.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.011991 (E_RNA) where: Base-Base interactions energy: -197.216 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.797 local terms energy: -165.998169 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -23.535 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -295.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.966762 (E_RNA) where: Base-Base interactions energy: -135.887 where: short stacking energy: -79.983 Base-Backbone interact. energy: -2.090 local terms energy: -157.989974 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -13.051 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -205.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517600 (E_RNA) where: Base-Base interactions energy: -71.856 where: short stacking energy: -50.749 Base-Backbone interact. energy: -0.497 local terms energy: -133.164214 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -7.220 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -199.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.074504 (E_RNA) where: Base-Base interactions energy: -61.557 where: short stacking energy: -56.832 Base-Backbone interact. energy: 1.973 local terms energy: -139.489560 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -5.572 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -177.202537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.202537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.202537 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -41.594 Base-Backbone interact. energy: 2.365 local terms energy: -136.376059 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: 5.798 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -750.558170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.558170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.558170 (E_RNA) where: Base-Base interactions energy: -494.643 where: short stacking energy: -223.530 Base-Backbone interact. energy: -1.163 local terms energy: -254.751926 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -75.642 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -729.204911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.204911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.204911 (E_RNA) where: Base-Base interactions energy: -498.043 where: short stacking energy: -224.955 Base-Backbone interact. energy: -0.533 local terms energy: -230.628672 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -70.442 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -651.564323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.564323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.564323 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -186.386 Base-Backbone interact. energy: -0.472 local terms energy: -231.176164 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -34.599 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -560.298655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298655 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -181.454 Base-Backbone interact. energy: -0.717 local terms energy: -208.540507 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -53.158 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -499.426371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426371 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.231 local terms energy: -200.014926 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -34.531 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -365.559711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559711 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -101.656 Base-Backbone interact. energy: 2.713 local terms energy: -179.326487 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -21.005 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -305.834654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.834654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.834654 (E_RNA) where: Base-Base interactions energy: -145.714 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.077 local terms energy: -160.044266 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -31.829 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -217.469869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469869 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -54.226 Base-Backbone interact. energy: -1.377 local terms energy: -135.184193 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 3.463 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -186.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.105196 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.841 local terms energy: -123.840052 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: 10.458 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -177.042384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.042384 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -42.529 Base-Backbone interact. energy: 1.625 local terms energy: -129.597891 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: 11.807 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -768.650056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.650056 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -225.158 Base-Backbone interact. energy: -1.119 local terms energy: -249.034787 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -78.822 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -737.398593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.398593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.398593 (E_RNA) where: Base-Base interactions energy: -506.827 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.778 local terms energy: -229.793738 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -72.865 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -653.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.124745 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -190.566 Base-Backbone interact. energy: -0.549 local terms energy: -228.576657 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -55.276 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -554.257161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257161 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.059 local terms energy: -222.891079 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -36.910 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -502.566770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566770 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -137.020 Base-Backbone interact. energy: 0.529 local terms energy: -207.284283 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -38.196 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: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -383.728705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.728705 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -119.754 Base-Backbone interact. energy: 1.975 local terms energy: -177.467301 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -26.260 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -327.993930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993930 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.810 local terms energy: -160.323281 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -19.642 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -209.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.154368 (E_RNA) where: Base-Base interactions energy: -79.867 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.858 local terms energy: -128.430089 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -4.399 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -200.082649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.082649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.082649 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.156 local terms energy: -136.165139 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: 0.505 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -190.080098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.080098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.080098 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.547 local terms energy: -131.607692 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -2.948 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -733.233703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.233703 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -217.332 Base-Backbone interact. energy: -0.637 local terms energy: -230.363249 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -69.860 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -753.434393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.434393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.434393 (E_RNA) where: Base-Base interactions energy: -499.356 where: short stacking energy: -214.672 Base-Backbone interact. energy: -0.904 local terms energy: -253.174980 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -73.891 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -653.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.380658 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -191.223 Base-Backbone interact. energy: 0.584 local terms energy: -228.578607 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -59.019 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -552.982198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.982198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982198 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.771 local terms energy: -209.359058 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -46.422 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -473.113273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113273 (E_RNA) where: Base-Base interactions energy: -281.753 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.157 local terms energy: -191.202801 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -42.788 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -438.922328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.922328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.922328 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.647 local terms energy: -192.823756 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -33.992 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: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -321.344324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.344324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.344324 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -81.288 Base-Backbone interact. energy: -2.678 local terms energy: -157.958931 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -6.322 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -231.303668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.303668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.303668 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -78.357 Base-Backbone interact. energy: -1.304 local terms energy: -140.905679 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -9.186 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -192.570106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.570106 (E_RNA) where: Base-Base interactions energy: -60.699 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.272 local terms energy: -131.599315 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: 12.744 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -188.892237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.892237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.892237 (E_RNA) where: Base-Base interactions energy: -59.898 where: short stacking energy: -46.028 Base-Backbone interact. energy: 1.305 local terms energy: -130.299186 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: 2.944 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -739.047170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.047170 (E_RNA) where: Base-Base interactions energy: -486.670 where: short stacking energy: -215.822 Base-Backbone interact. energy: -1.124 local terms energy: -251.252670 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -71.350 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -681.318378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.318378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.318378 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -201.657 Base-Backbone interact. energy: -0.215 local terms energy: -241.442689 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -67.133 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -721.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.302997 (E_RNA) where: Base-Base interactions energy: -496.862 where: short stacking energy: -218.360 Base-Backbone interact. energy: -0.636 local terms energy: -223.804387 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -73.563 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -550.091416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091416 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.692 local terms energy: -218.718564 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -45.704 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -499.948337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.948337 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.042 local terms energy: -203.735961 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -44.903 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -422.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039384 (E_RNA) where: Base-Base interactions energy: -241.825 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.410 local terms energy: -179.804953 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -31.275 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -323.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.513258 (E_RNA) where: Base-Base interactions energy: -175.958 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.352 local terms energy: -147.203913 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -19.755 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -214.559128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559128 (E_RNA) where: Base-Base interactions energy: -75.794 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.510 local terms energy: -138.255078 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -2.535 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -194.740469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.740469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.740469 (E_RNA) where: Base-Base interactions energy: -56.419 where: short stacking energy: -53.115 Base-Backbone interact. energy: 0.701 local terms energy: -139.022402 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -1.186 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -191.659681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.659681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.659681 (E_RNA) where: Base-Base interactions energy: -58.932 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.646 local terms energy: -132.081325 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: 3.092 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -746.881260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.881260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.881260 (E_RNA) where: Base-Base interactions energy: -500.600 where: short stacking energy: -218.872 Base-Backbone interact. energy: -0.588 local terms energy: -245.693352 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -73.431 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -688.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.258935 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -200.912 Base-Backbone interact. energy: -0.361 local terms energy: -236.287982 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -65.671 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -723.275580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.275580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.275580 (E_RNA) where: Base-Base interactions energy: -484.621 where: short stacking energy: -224.268 Base-Backbone interact. energy: -0.890 local terms energy: -237.764780 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -72.355 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -573.892849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892849 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.327 local terms energy: -210.852396 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.977 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -468.292237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.292237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292237 (E_RNA) where: Base-Base interactions energy: -276.473 where: short stacking energy: -142.515 Base-Backbone interact. energy: -1.156 local terms energy: -190.663399 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -36.305 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -470.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.496449 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.210 local terms energy: -184.705844 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -40.770 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -306.848975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.848975 (E_RNA) where: Base-Base interactions energy: -149.510 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.931 local terms energy: -156.408842 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -12.381 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: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -219.011813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.011813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.011813 (E_RNA) where: Base-Base interactions energy: -74.966 where: short stacking energy: -60.111 Base-Backbone interact. energy: 1.301 local terms energy: -145.347175 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -2.673 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -215.809395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.809395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.809395 (E_RNA) where: Base-Base interactions energy: -79.735 where: short stacking energy: -53.546 Base-Backbone interact. energy: -1.182 local terms energy: -134.892693 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 0.154 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -180.032709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.032709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032709 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -45.796 Base-Backbone interact. energy: 1.833 local terms energy: -135.779830 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: 5.961 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -750.041992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.041992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.041992 (E_RNA) where: Base-Base interactions energy: -504.842 where: short stacking energy: -239.501 Base-Backbone interact. energy: -0.330 local terms energy: -244.870235 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -75.733 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -721.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285609 (E_RNA) where: Base-Base interactions energy: -489.567 where: short stacking energy: -223.254 Base-Backbone interact. energy: -1.000 local terms energy: -230.718470 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -70.373 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -667.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.258107 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -189.866 Base-Backbone interact. energy: 1.063 local terms energy: -233.223419 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -66.176 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.618317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618317 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.081 local terms energy: -230.189981 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -59.366 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -486.310459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310459 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -148.215 Base-Backbone interact. energy: -1.089 local terms energy: -215.856977 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -46.173 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -453.209072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.209072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.209072 (E_RNA) where: Base-Base interactions energy: -271.526 where: short stacking energy: -144.947 Base-Backbone interact. energy: -1.032 local terms energy: -180.651186 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -29.201 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -314.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.791966 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -100.662 Base-Backbone interact. energy: 2.612 local terms energy: -162.549412 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -21.236 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -220.057292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.057292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.057292 (E_RNA) where: Base-Base interactions energy: -94.905 where: short stacking energy: -62.223 Base-Backbone interact. energy: 0.996 local terms energy: -126.148492 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: 1.953 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -190.859354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.859354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.859354 (E_RNA) where: Base-Base interactions energy: -62.034 where: short stacking energy: -60.364 Base-Backbone interact. energy: -1.293 local terms energy: -127.532135 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -5.043 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -187.186947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.186947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.186947 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.530 local terms energy: -120.802611 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -2.290 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -750.669765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.669765 (E_RNA) where: Base-Base interactions energy: -502.222 where: short stacking energy: -232.897 Base-Backbone interact. energy: -0.224 local terms energy: -248.224143 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -73.448 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -720.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.705183 (E_RNA) where: Base-Base interactions energy: -465.911 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.582 local terms energy: -254.212302 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -74.103 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -689.300472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.300472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.300472 (E_RNA) where: Base-Base interactions energy: -456.995 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.646 local terms energy: -231.659415 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -65.549 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044317 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.392 local terms energy: -230.280054 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -56.308 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -473.199058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199058 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.893 local terms energy: -204.512823 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -46.608 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -470.791701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.791701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791701 (E_RNA) where: Base-Base interactions energy: -276.741 where: short stacking energy: -136.080 Base-Backbone interact. energy: 0.089 local terms energy: -194.140128 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -37.097 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -313.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.026173 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -86.806 Base-Backbone interact. energy: 1.530 local terms energy: -154.768330 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -13.297 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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -227.789503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.789503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.789503 (E_RNA) where: Base-Base interactions energy: -89.541 where: short stacking energy: -69.375 Base-Backbone interact. energy: -1.059 local terms energy: -137.189698 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: 3.397 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -188.878531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.878531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.878531 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -40.713 Base-Backbone interact. energy: -1.137 local terms energy: -138.721673 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: 3.567 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -187.628966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.628966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.628966 (E_RNA) where: Base-Base interactions energy: -51.950 where: short stacking energy: -47.986 Base-Backbone interact. energy: 1.607 local terms energy: -137.286026 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: 6.063 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -749.052670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.052670 (E_RNA) where: Base-Base interactions energy: -490.928 where: short stacking energy: -217.992 Base-Backbone interact. energy: -0.656 local terms energy: -257.469256 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -76.731 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -693.695511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.695511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.695511 (E_RNA) where: Base-Base interactions energy: -459.182 where: short stacking energy: -209.951 Base-Backbone interact. energy: -0.049 local terms energy: -234.465138 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -63.389 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -701.451613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.451613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.451613 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -210.027 Base-Backbone interact. energy: -1.867 local terms energy: -224.202334 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -60.253 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -543.391419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391419 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.073 local terms energy: -207.061422 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -47.142 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -442.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872490 (E_RNA) where: Base-Base interactions energy: -266.127 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.575 local terms energy: -176.170814 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -26.343 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -470.695601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.695601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695601 (E_RNA) where: Base-Base interactions energy: -278.534 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.618 local terms energy: -191.543422 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -42.348 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -329.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040198 (E_RNA) where: Base-Base interactions energy: -177.563 where: short stacking energy: -97.421 Base-Backbone interact. energy: -1.526 local terms energy: -149.950649 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -10.137 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: 309 Temperature: 1.250000 Total energy: -206.389453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.389453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.389453 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.383 local terms energy: -134.154238 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -200.582189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.582189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.582189 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -56.565 Base-Backbone interact. energy: 0.058 local terms energy: -142.323287 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.941 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -191.367917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.367917 (E_RNA) where: Base-Base interactions energy: -69.252 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.513 local terms energy: -121.602962 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: 0.018 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -708.335920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.335920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.335920 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -223.259 Base-Backbone interact. energy: 0.694 local terms energy: -237.299701 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -69.615 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -745.317466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.317466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.317466 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -227.770 Base-Backbone interact. energy: -0.733 local terms energy: -254.047730 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -78.698 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -689.636068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.636068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.636068 (E_RNA) where: Base-Base interactions energy: -458.865 where: short stacking energy: -210.935 Base-Backbone interact. energy: -1.080 local terms energy: -229.690823 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -67.027 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -568.741849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741849 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.665 local terms energy: -216.246818 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -55.618 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -447.790474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.790474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.790474 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.584 local terms energy: -176.533941 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -34.320 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -447.527964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.527964 (E_RNA) where: Base-Base interactions energy: -259.422 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.914 local terms energy: -187.192602 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -28.599 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -337.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.803259 (E_RNA) where: Base-Base interactions energy: -166.968 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.821 local terms energy: -170.014275 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -20.716 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -212.343985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.343985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.343985 (E_RNA) where: Base-Base interactions energy: -62.630 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.372 local terms energy: -149.341704 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -0.014 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -196.710372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.710372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.710372 (E_RNA) where: Base-Base interactions energy: -76.798 where: short stacking energy: -66.083 Base-Backbone interact. energy: 1.158 local terms energy: -121.071149 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -2.699 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -183.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.860681 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -54.839 Base-Backbone interact. energy: -1.590 local terms energy: -127.432252 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: 2.990 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -701.428870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.428870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.428870 (E_RNA) where: Base-Base interactions energy: -462.696 where: short stacking energy: -215.329 Base-Backbone interact. energy: -0.115 local terms energy: -238.617862 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -67.879 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -750.284071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.284071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.284071 (E_RNA) where: Base-Base interactions energy: -498.598 where: short stacking energy: -218.817 Base-Backbone interact. energy: -0.611 local terms energy: -251.074696 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -76.390 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -702.541280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.541280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.541280 (E_RNA) where: Base-Base interactions energy: -457.544 where: short stacking energy: -202.686 Base-Backbone interact. energy: -1.384 local terms energy: -243.612740 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -74.363 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -591.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449494 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.060 local terms energy: -233.957143 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -61.105 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -446.699996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699996 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -127.423 Base-Backbone interact. energy: 0.526 local terms energy: -197.382325 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -33.938 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -428.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282321 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.239 local terms energy: -177.915785 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -35.269 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -328.413979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.413979 (E_RNA) where: Base-Base interactions energy: -169.845 where: short stacking energy: -95.186 Base-Backbone interact. energy: -1.280 local terms energy: -157.289296 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -17.389 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -242.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.878954 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.842 local terms energy: -132.204189 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.736 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -190.479550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.479550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.479550 (E_RNA) where: Base-Base interactions energy: -69.355 where: short stacking energy: -51.148 Base-Backbone interact. energy: -2.633 local terms energy: -118.491484 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: 11.424 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -189.058375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.058375 (E_RNA) where: Base-Base interactions energy: -69.677 where: short stacking energy: -63.899 Base-Backbone interact. energy: 3.922 local terms energy: -123.302956 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 8.213 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -764.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.135674 (E_RNA) where: Base-Base interactions energy: -505.570 where: short stacking energy: -228.831 Base-Backbone interact. energy: -0.719 local terms energy: -257.846126 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -77.290 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -676.674268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.674268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.674268 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -207.932 Base-Backbone interact. energy: 2.032 local terms energy: -233.305081 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -64.026 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: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -728.634689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.634689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.634689 (E_RNA) where: Base-Base interactions energy: -493.139 where: short stacking energy: -217.229 Base-Backbone interact. energy: -0.718 local terms energy: -234.777557 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -71.604 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -629.800691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.800691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.800691 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -186.372 Base-Backbone interact. energy: -0.096 local terms energy: -232.492614 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -68.298 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -444.776613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.776613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.776613 (E_RNA) where: Base-Base interactions energy: -260.220 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.582 local terms energy: -183.975464 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -30.725 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -417.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.412955 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.770 local terms energy: -175.383567 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -34.197 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -337.629098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.629098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.629098 (E_RNA) where: Base-Base interactions energy: -191.540 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.527 local terms energy: -145.561244 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -16.172 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -208.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569389 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -40.831 Base-Backbone interact. energy: 0.490 local terms energy: -145.239425 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -1.842 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -188.746061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.746061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.746061 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -44.962 Base-Backbone interact. energy: 2.094 local terms energy: -137.438974 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: 4.056 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -204.848194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.848194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848194 (E_RNA) where: Base-Base interactions energy: -56.018 where: short stacking energy: -52.507 Base-Backbone interact. energy: 0.101 local terms energy: -148.930963 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -6.532 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -752.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.387068 (E_RNA) where: Base-Base interactions energy: -488.636 where: short stacking energy: -219.616 Base-Backbone interact. energy: 1.694 local terms energy: -265.444702 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -71.615 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -745.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.896183 (E_RNA) where: Base-Base interactions energy: -504.470 where: short stacking energy: -242.325 Base-Backbone interact. energy: -0.315 local terms energy: -241.111176 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -77.610 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -664.528490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.528490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.528490 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -209.291 Base-Backbone interact. energy: -0.166 local terms energy: -219.749391 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -63.142 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: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -631.882369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.882369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.882369 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -203.933 Base-Backbone interact. energy: -0.158 local terms energy: -229.042499 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -68.549 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -434.300502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.300502 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.658 local terms energy: -188.352113 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -30.478 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -399.999824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.999824 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -106.868 Base-Backbone interact. energy: 0.745 local terms energy: -182.406755 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -13.062 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: 313 Temperature: 1.200000 Total energy: -315.730943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.730943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730943 (E_RNA) where: Base-Base interactions energy: -156.833 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.085 local terms energy: -158.812787 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -17.094 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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -207.681885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.681885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681885 (E_RNA) where: Base-Base interactions energy: -79.284 where: short stacking energy: -65.091 Base-Backbone interact. energy: 0.739 local terms energy: -129.136114 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: 0.656 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -185.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.138271 (E_RNA) where: Base-Base interactions energy: -53.631 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.886 local terms energy: -130.620767 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: 10.140 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -194.645703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.645703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.645703 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -57.395 Base-Backbone interact. energy: 1.541 local terms energy: -126.807949 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: 0.943 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -757.795495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.795495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.795495 (E_RNA) where: Base-Base interactions energy: -510.101 where: short stacking energy: -224.237 Base-Backbone interact. energy: -0.248 local terms energy: -247.446220 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -77.872 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -746.370666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.370666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.370666 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -221.638 Base-Backbone interact. energy: -0.557 local terms energy: -239.671078 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -67.216 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -663.543086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.543086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.543086 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.223 local terms energy: -231.080098 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -70.109 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -640.842899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.842899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.842899 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.117 local terms energy: -232.321937 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -63.153 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -394.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021674 (E_RNA) where: Base-Base interactions energy: -217.352 where: short stacking energy: -118.117 Base-Backbone interact. energy: -1.364 local terms energy: -175.305594 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -27.046 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -396.305052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305052 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.428 local terms energy: -164.426426 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -22.713 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -313.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.236403 (E_RNA) where: Base-Base interactions energy: -165.782 where: short stacking energy: -95.059 Base-Backbone interact. energy: -1.854 local terms energy: -145.600345 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -14.509 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -232.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.212195 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.680 local terms energy: -122.053195 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -3.288 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -198.346388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.346388 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -63.571 Base-Backbone interact. energy: -2.636 local terms energy: -130.207436 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -0.768 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -194.777968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.777968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.777968 (E_RNA) where: Base-Base interactions energy: -72.934 where: short stacking energy: -34.919 Base-Backbone interact. energy: -1.320 local terms energy: -120.523967 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: 19.992 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -753.127433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.127433 (E_RNA) where: Base-Base interactions energy: -492.243 where: short stacking energy: -227.121 Base-Backbone interact. energy: -1.149 local terms energy: -259.735279 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -76.063 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -732.737686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.737686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.737686 (E_RNA) where: Base-Base interactions energy: -489.866 where: short stacking energy: -226.226 Base-Backbone interact. energy: 0.432 local terms energy: -243.303863 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -69.348 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -682.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.284587 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -222.097 Base-Backbone interact. energy: -0.538 local terms energy: -235.826908 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -69.442 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -646.822326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.822326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.822326 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -196.784 Base-Backbone interact. energy: -0.151 local terms energy: -232.668277 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -72.549 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -367.285442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.285442 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.274 local terms energy: -170.505913 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -24.115 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -404.608801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.608801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608801 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -124.912 Base-Backbone interact. energy: 0.031 local terms energy: -184.961001 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -29.044 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -336.321660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321660 (E_RNA) where: Base-Base interactions energy: -184.493 where: short stacking energy: -116.939 Base-Backbone interact. energy: 1.489 local terms energy: -153.317821 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -24.693 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -228.658961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.658961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.658961 (E_RNA) where: Base-Base interactions energy: -83.039 where: short stacking energy: -61.079 Base-Backbone interact. energy: -0.104 local terms energy: -145.516469 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: 1.858 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -208.191658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.191658 (E_RNA) where: Base-Base interactions energy: -82.138 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.211 local terms energy: -125.842440 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -1.157 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -190.218892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.218892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.218892 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.411 local terms energy: -131.976890 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -1.672 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -759.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.532841 (E_RNA) where: Base-Base interactions energy: -506.049 where: short stacking energy: -227.013 Base-Backbone interact. energy: -0.894 local terms energy: -252.589740 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -75.273 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -750.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.394847 (E_RNA) where: Base-Base interactions energy: -504.921 where: short stacking energy: -224.598 Base-Backbone interact. energy: 2.079 local terms energy: -247.553023 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -72.337 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -670.955168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.955168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.955168 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -200.095 Base-Backbone interact. energy: -0.435 local terms energy: -244.782372 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -66.214 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -621.160973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.160973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.160973 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.238 local terms energy: -216.716270 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -59.613 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -420.029138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.029138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029138 (E_RNA) where: Base-Base interactions energy: -227.769 where: short stacking energy: -122.712 Base-Backbone interact. energy: -1.596 local terms energy: -190.664892 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.974 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -348.699144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.699144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699144 (E_RNA) where: Base-Base interactions energy: -177.000 where: short stacking energy: -91.601 Base-Backbone interact. energy: 0.123 local terms energy: -171.822008 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -26.894 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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -321.303101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.303101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.303101 (E_RNA) where: Base-Base interactions energy: -170.149 where: short stacking energy: -78.808 Base-Backbone interact. energy: 3.170 local terms energy: -154.324294 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -8.209 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: 316 Temperature: 1.250000 Total energy: -232.768932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.768932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.768932 (E_RNA) where: Base-Base interactions energy: -81.221 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.729 local terms energy: -150.818828 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -1.400 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -196.430329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.430329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.430329 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.301 local terms energy: -132.300563 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -3.754 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -178.422656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.422656 (E_RNA) where: Base-Base interactions energy: -61.880 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.555 local terms energy: -115.987524 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -0.577 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: 317 Temperature: 0.900000 Total energy: -751.350517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.350517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.350517 (E_RNA) where: Base-Base interactions energy: -509.159 where: short stacking energy: -230.357 Base-Backbone interact. energy: 0.599 local terms energy: -242.790028 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -75.809 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -747.781705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.781705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781705 (E_RNA) where: Base-Base interactions energy: -501.099 where: short stacking energy: -224.657 Base-Backbone interact. energy: -0.571 local terms energy: -246.111361 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -69.091 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -643.881166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.881166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.881166 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -196.119 Base-Backbone interact. energy: -0.203 local terms energy: -216.587957 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -54.413 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: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -624.581909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.581909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.581909 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -179.750 Base-Backbone interact. energy: -0.395 local terms energy: -219.646161 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -61.915 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -454.557306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557306 (E_RNA) where: Base-Base interactions energy: -253.784 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.187 local terms energy: -200.585492 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -40.089 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -348.042592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042592 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -119.870 Base-Backbone interact. energy: -1.147 local terms energy: -158.615409 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -25.762 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -324.285412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285412 (E_RNA) where: Base-Base interactions energy: -161.753 where: short stacking energy: -90.021 Base-Backbone interact. energy: 0.219 local terms energy: -162.751238 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -11.681 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: 317 Temperature: 1.250000 Total energy: -216.725975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725975 (E_RNA) where: Base-Base interactions energy: -82.134 where: short stacking energy: -76.148 Base-Backbone interact. energy: 3.027 local terms energy: -137.619736 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -5.813 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -217.540538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.540538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.540538 (E_RNA) where: Base-Base interactions energy: -66.026 where: short stacking energy: -62.676 Base-Backbone interact. energy: 1.354 local terms energy: -152.868144 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -182.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.632638 (E_RNA) where: Base-Base interactions energy: -62.358 where: short stacking energy: -45.398 Base-Backbone interact. energy: 0.641 local terms energy: -120.915607 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: 3.570 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -755.372838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.372838 (E_RNA) where: Base-Base interactions energy: -502.970 where: short stacking energy: -223.468 Base-Backbone interact. energy: -0.729 local terms energy: -251.674100 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -34.068 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -740.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.354564 (E_RNA) where: Base-Base interactions energy: -493.992 where: short stacking energy: -227.682 Base-Backbone interact. energy: -0.825 local terms energy: -245.537873 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -73.092 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: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -650.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.635823 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -201.029 Base-Backbone interact. energy: -0.593 local terms energy: -224.725382 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -64.654 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -633.433120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.433120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.433120 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -199.510 Base-Backbone interact. energy: -0.300 local terms energy: -219.036429 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -64.842 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -441.551820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.551820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.551820 (E_RNA) where: Base-Base interactions energy: -254.279 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.676 local terms energy: -186.597645 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -32.552 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -341.017976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017976 (E_RNA) where: Base-Base interactions energy: -174.551 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.230 local terms energy: -166.236931 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -17.295 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -323.329161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.329161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329161 (E_RNA) where: Base-Base interactions energy: -160.760 where: short stacking energy: -98.363 Base-Backbone interact. energy: -1.916 local terms energy: -160.652541 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -15.859 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -217.369303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369303 (E_RNA) where: Base-Base interactions energy: -80.588 where: short stacking energy: -63.319 Base-Backbone interact. energy: 2.806 local terms energy: -139.587273 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: 2.949 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -188.619625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.619625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.619625 (E_RNA) where: Base-Base interactions energy: -60.999 where: short stacking energy: -46.397 Base-Backbone interact. energy: 0.520 local terms energy: -128.140794 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: 8.552 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -196.439434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.439434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.439434 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.396 local terms energy: -132.409337 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 4.462 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -755.027995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.027995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.027995 (E_RNA) where: Base-Base interactions energy: -506.918 where: short stacking energy: -221.812 Base-Backbone interact. energy: -1.254 local terms energy: -246.856418 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -75.026 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -724.862594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.862594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.862594 (E_RNA) where: Base-Base interactions energy: -497.702 where: short stacking energy: -225.946 Base-Backbone interact. energy: 0.126 local terms energy: -227.286424 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -74.259 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -664.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.676272 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -204.155 Base-Backbone interact. energy: -0.527 local terms energy: -226.497208 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -64.853 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -619.847578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.847578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.847578 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -192.549 Base-Backbone interact. energy: 0.577 local terms energy: -221.935675 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -60.517 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -453.233256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.233256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.233256 (E_RNA) where: Base-Base interactions energy: -254.180 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.717 local terms energy: -198.336977 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -31.791 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -339.805039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805039 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -101.806 Base-Backbone interact. energy: 0.885 local terms energy: -166.205150 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -21.206 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -292.034722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.034722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.034722 (E_RNA) where: Base-Base interactions energy: -135.494 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.771 local terms energy: -155.769338 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -16.104 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -220.663038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.663038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663038 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -64.831 Base-Backbone interact. energy: -0.452 local terms energy: -141.871628 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -2.054 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -196.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.495361 (E_RNA) where: Base-Base interactions energy: -72.370 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.525 local terms energy: -123.600931 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -4.129 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -189.899237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.899237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.899237 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -53.038 Base-Backbone interact. energy: 1.437 local terms energy: -136.673414 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: 8.347 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -739.165522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.165522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.165522 (E_RNA) where: Base-Base interactions energy: -495.831 where: short stacking energy: -220.311 Base-Backbone interact. energy: -1.520 local terms energy: -241.815407 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -66.131 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -747.818054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.818054 (E_RNA) where: Base-Base interactions energy: -494.926 where: short stacking energy: -227.222 Base-Backbone interact. energy: -0.394 local terms energy: -252.498071 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -73.864 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -686.515997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.515997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.515997 (E_RNA) where: Base-Base interactions energy: -456.826 where: short stacking energy: -206.547 Base-Backbone interact. energy: -0.622 local terms energy: -229.067365 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -65.562 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -627.014937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.014937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.014937 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.324 local terms energy: -216.342163 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -58.441 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -414.706906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.706906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.706906 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.501 local terms energy: -180.389663 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -24.288 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -319.015019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.015019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.015019 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -99.283 Base-Backbone interact. energy: -0.791 local terms energy: -159.878853 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -25.949 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -272.822950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.822950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.822950 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.665 local terms energy: -157.288985 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -10.132 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -207.840800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.840800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840800 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -60.061 Base-Backbone interact. energy: 6.765 local terms energy: -140.550713 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: 3.080 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -194.677368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.677368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.677368 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.931 local terms energy: -115.574193 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: 4.613 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -186.390768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.390768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.390768 (E_RNA) where: Base-Base interactions energy: -68.828 where: short stacking energy: -64.200 Base-Backbone interact. energy: -0.806 local terms energy: -116.756865 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -2.609 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -739.159566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.159566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.159566 (E_RNA) where: Base-Base interactions energy: -495.668 where: short stacking energy: -226.267 Base-Backbone interact. energy: 2.026 local terms energy: -245.518446 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -75.464 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -757.151779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.151779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.151779 (E_RNA) where: Base-Base interactions energy: -513.428 where: short stacking energy: -234.791 Base-Backbone interact. energy: -0.203 local terms energy: -243.520987 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -73.941 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -689.949650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.949650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.949650 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -204.659 Base-Backbone interact. energy: 0.964 local terms energy: -240.517344 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -68.035 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -614.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.828458 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.241 local terms energy: -229.005092 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -63.877 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -409.471756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.471756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.471756 (E_RNA) where: Base-Base interactions energy: -223.390 where: short stacking energy: -122.702 Base-Backbone interact. energy: -1.144 local terms energy: -184.937818 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -34.776 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -326.368461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368461 (E_RNA) where: Base-Base interactions energy: -183.070 where: short stacking energy: -98.413 Base-Backbone interact. energy: 0.395 local terms energy: -143.694138 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -12.794 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -307.647246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647246 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.624 local terms energy: -147.001537 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -17.113 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -221.381912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.381912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.381912 (E_RNA) where: Base-Base interactions energy: -78.107 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.040 local terms energy: -143.234274 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -3.658 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -201.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.992440 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -60.313 Base-Backbone interact. energy: 0.194 local terms energy: -137.168804 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: 1.153 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -190.226094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.226094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.226094 (E_RNA) where: Base-Base interactions energy: -60.537 where: short stacking energy: -48.327 Base-Backbone interact. energy: -0.586 local terms energy: -129.103328 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: 9.092 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -760.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.709961 (E_RNA) where: Base-Base interactions energy: -513.114 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.657 local terms energy: -246.939131 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -72.074 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -732.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.527737 (E_RNA) where: Base-Base interactions energy: -483.693 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.325 local terms energy: -248.509721 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -75.342 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -658.804509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.804509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.804509 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -193.567 Base-Backbone interact. energy: -0.192 local terms energy: -240.134913 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -62.297 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -597.392380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392380 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -180.126 Base-Backbone interact. energy: -0.262 local terms energy: -219.162587 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -65.388 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -416.916794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.916794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.916794 (E_RNA) where: Base-Base interactions energy: -236.330 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.184 local terms energy: -180.403263 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -24.067 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -320.232019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.232019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.232019 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -93.191 Base-Backbone interact. energy: 4.057 local terms energy: -168.448624 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -10.956 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -309.727718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727718 (E_RNA) where: Base-Base interactions energy: -169.016 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.883 local terms energy: -139.829228 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: 5.173 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -205.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.927941 (E_RNA) where: Base-Base interactions energy: -66.779 where: short stacking energy: -57.463 Base-Backbone interact. energy: 1.026 local terms energy: -140.174208 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -1.228 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -199.397673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.397673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.397673 (E_RNA) where: Base-Base interactions energy: -76.720 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.983 local terms energy: -121.694317 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: 0.537 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -185.088532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.088532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.088532 (E_RNA) where: Base-Base interactions energy: -46.875 where: short stacking energy: -42.736 Base-Backbone interact. energy: -0.595 local terms energy: -137.618688 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: 4.606 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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -765.808029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.808029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.808029 (E_RNA) where: Base-Base interactions energy: -530.583 where: short stacking energy: -241.625 Base-Backbone interact. energy: -0.274 local terms energy: -234.951623 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -71.336 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -735.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.113983 (E_RNA) where: Base-Base interactions energy: -486.023 where: short stacking energy: -220.338 Base-Backbone interact. energy: -0.187 local terms energy: -248.904273 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -77.012 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -658.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.150919 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -205.269 Base-Backbone interact. energy: 0.572 local terms energy: -224.896718 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -60.655 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -618.310547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.310547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310547 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -182.544 Base-Backbone interact. energy: 2.288 local terms energy: -219.238847 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -64.368 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -415.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.056620 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.797 local terms energy: -168.660803 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -27.031 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -306.602179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.602179 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.885 local terms energy: -147.548286 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -10.930 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -292.922770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.922770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.922770 (E_RNA) where: Base-Base interactions energy: -132.945 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.768 local terms energy: -159.210171 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -15.110 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -234.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038821 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.894 local terms energy: -136.625277 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -9.920 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -198.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.723290 (E_RNA) where: Base-Base interactions energy: -57.839 where: short stacking energy: -46.992 Base-Backbone interact. energy: -1.294 local terms energy: -139.590442 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: 9.262 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -201.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.027201 (E_RNA) where: Base-Base interactions energy: -59.242 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.661 local terms energy: -141.124338 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: 3.147 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -766.164391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.164391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.164391 (E_RNA) where: Base-Base interactions energy: -513.067 where: short stacking energy: -220.316 Base-Backbone interact. energy: -0.500 local terms energy: -252.597059 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -72.511 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -732.309932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.309932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.309932 (E_RNA) where: Base-Base interactions energy: -490.452 where: short stacking energy: -218.776 Base-Backbone interact. energy: 0.330 local terms energy: -242.187843 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -73.429 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -666.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.762686 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -186.946 Base-Backbone interact. energy: -0.323 local terms energy: -227.484865 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -60.440 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -612.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220671 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -179.659 Base-Backbone interact. energy: -0.350 local terms energy: -224.272299 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -58.072 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -438.588180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.588180 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.334 local terms energy: -184.784255 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -320.276758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276758 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -88.443 Base-Backbone interact. energy: 1.033 local terms energy: -159.266054 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -11.065 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -305.036291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.036291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.036291 (E_RNA) where: Base-Base interactions energy: -150.833 where: short stacking energy: -84.287 Base-Backbone interact. energy: 0.741 local terms energy: -154.944675 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -7.859 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -208.483979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.483979 (E_RNA) where: Base-Base interactions energy: -83.013 where: short stacking energy: -54.815 Base-Backbone interact. energy: 1.311 local terms energy: -126.781431 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -0.028 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -201.943471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.943471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.943471 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.320 local terms energy: -139.024849 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -9.585 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -188.460258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.460258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.460258 (E_RNA) where: Base-Base interactions energy: -61.940 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.626 local terms energy: -125.895088 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -4.907 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -755.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.587096 (E_RNA) where: Base-Base interactions energy: -504.983 where: short stacking energy: -233.468 Base-Backbone interact. energy: -0.582 local terms energy: -250.022649 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -74.358 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -740.045192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.045192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.045192 (E_RNA) where: Base-Base interactions energy: -490.049 where: short stacking energy: -227.099 Base-Backbone interact. energy: -1.406 local terms energy: -248.589959 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -70.890 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -648.226010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.226010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.226010 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -196.666 Base-Backbone interact. energy: -0.367 local terms energy: -215.564222 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -57.133 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: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -643.224336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.224336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.224336 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -202.890 Base-Backbone interact. energy: -0.568 local terms energy: -220.204717 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -65.564 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -415.579419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.579419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.579419 (E_RNA) where: Base-Base interactions energy: -228.394 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.536 local terms energy: -186.649586 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -28.063 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -336.295679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.295679 (E_RNA) where: Base-Base interactions energy: -183.298 where: short stacking energy: -98.609 Base-Backbone interact. energy: -0.707 local terms energy: -152.290696 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -21.826 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -299.468661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.468661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.468661 (E_RNA) where: Base-Base interactions energy: -145.122 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.679 local terms energy: -153.667176 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -11.461 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: 325 Temperature: 1.250000 Total energy: -205.863331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.863331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.863331 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -63.907 Base-Backbone interact. energy: -1.427 local terms energy: -136.504335 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -2.402 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -180.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.388506 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.868 local terms energy: -128.963523 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 4.203 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -184.898718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.898718 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -39.203 Base-Backbone interact. energy: 0.653 local terms energy: -132.635664 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -2.026 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -773.744419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.744419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.744419 (E_RNA) where: Base-Base interactions energy: -517.781 where: short stacking energy: -229.392 Base-Backbone interact. energy: 1.116 local terms energy: -257.079467 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -75.790 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -717.237742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.237742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.237742 (E_RNA) where: Base-Base interactions energy: -488.003 where: short stacking energy: -207.519 Base-Backbone interact. energy: 0.353 local terms energy: -229.587565 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -66.259 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -654.130729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.130729 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -205.809 Base-Backbone interact. energy: -1.588 local terms energy: -232.694553 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -60.053 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -637.593387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.593387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.593387 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -192.024 Base-Backbone interact. energy: -0.261 local terms energy: -227.674865 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -63.216 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -431.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742036 (E_RNA) where: Base-Base interactions energy: -248.053 where: short stacking energy: -144.923 Base-Backbone interact. energy: -1.190 local terms energy: -182.498524 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -31.422 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -377.806408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.806408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.806408 (E_RNA) where: Base-Base interactions energy: -216.149 where: short stacking energy: -97.986 Base-Backbone interact. energy: 1.287 local terms energy: -162.944453 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -11.347 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -296.961247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.961247 (E_RNA) where: Base-Base interactions energy: -135.124 where: short stacking energy: -74.160 Base-Backbone interact. energy: -1.658 local terms energy: -160.178982 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -27.902 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -215.584355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.584355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.584355 (E_RNA) where: Base-Base interactions energy: -80.847 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.676 local terms energy: -134.060921 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.552 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -211.161071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.161071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.161071 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.605 local terms energy: -140.708329 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -1.563 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -186.687492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.687492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.687492 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -54.959 Base-Backbone interact. energy: 0.419 local terms energy: -130.938622 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: 5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -770.935917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.935917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.935917 (E_RNA) where: Base-Base interactions energy: -511.303 where: short stacking energy: -238.874 Base-Backbone interact. energy: 1.198 local terms energy: -260.830536 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -79.013 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -737.199562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.199562 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -227.126 Base-Backbone interact. energy: -0.438 local terms energy: -246.511998 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -73.463 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -665.942440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.942440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.942440 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -194.100 Base-Backbone interact. energy: -0.635 local terms energy: -241.108364 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -66.036 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -602.504704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504704 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.649 local terms energy: -208.407010 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.192 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -427.129526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.129526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.129526 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.376 local terms energy: -198.051949 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -32.458 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -334.120642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.120642 (E_RNA) where: Base-Base interactions energy: -169.274 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.575 local terms energy: -164.271343 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -16.391 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -280.205880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.205880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.205880 (E_RNA) where: Base-Base interactions energy: -117.868 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.549 local terms energy: -161.789582 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -15.121 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: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -217.088723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088723 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -58.240 Base-Backbone interact. energy: 0.188 local terms energy: -143.106143 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -0.131 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -182.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.250840 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.562 local terms energy: -132.174708 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: 12.089 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -181.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.924084 (E_RNA) where: Base-Base interactions energy: -54.486 where: short stacking energy: -43.847 Base-Backbone interact. energy: -1.063 local terms energy: -126.374693 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -4.819 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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -757.340184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.340184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.340184 (E_RNA) where: Base-Base interactions energy: -508.402 where: short stacking energy: -235.983 Base-Backbone interact. energy: -0.419 local terms energy: -248.518830 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -73.488 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -721.440188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.440188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.440188 (E_RNA) where: Base-Base interactions energy: -485.201 where: short stacking energy: -208.279 Base-Backbone interact. energy: -0.525 local terms energy: -235.714653 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -67.989 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -669.205525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.205525 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -195.314 Base-Backbone interact. energy: -0.341 local terms energy: -232.799820 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -61.388 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -616.998482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.998482 (E_RNA) where: Base-Base interactions energy: -395.633 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.881 local terms energy: -220.484069 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -65.355 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -469.131092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.131092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.131092 (E_RNA) where: Base-Base interactions energy: -291.230 where: short stacking energy: -129.776 Base-Backbone interact. energy: 0.602 local terms energy: -178.502836 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -34.734 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -329.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.582245 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -95.369 Base-Backbone interact. energy: -0.787 local terms energy: -174.149735 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -27.609 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -306.314459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.314459 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -92.609 Base-Backbone interact. energy: 0.655 local terms energy: -166.108273 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -21.954 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -221.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.864327 (E_RNA) where: Base-Base interactions energy: -69.118 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.394 local terms energy: -152.352581 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: 0.828 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -211.320852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.320852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.320852 (E_RNA) where: Base-Base interactions energy: -64.979 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.635 local terms energy: -145.706680 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -13.316 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -196.872005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.872005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.872005 (E_RNA) where: Base-Base interactions energy: -76.713 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.699 local terms energy: -119.459170 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: 0.976 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -768.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.054352 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.736 local terms energy: -258.819907 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -76.556 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -725.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.880676 (E_RNA) where: Base-Base interactions energy: -486.024 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.475 local terms energy: -239.381522 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -70.139 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -666.931935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.931935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.931935 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -203.012 Base-Backbone interact. energy: -0.374 local terms energy: -225.941967 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -62.193 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -626.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.771723 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.603 local terms energy: -236.909571 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -59.595 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -451.654042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.654042 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.304 local terms energy: -188.931253 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -35.130 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -364.846980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.846980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.846980 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -102.046 Base-Backbone interact. energy: 0.217 local terms energy: -179.822318 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -21.188 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -292.969105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.969105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.969105 (E_RNA) where: Base-Base interactions energy: -142.296 where: short stacking energy: -72.838 Base-Backbone interact. energy: 0.029 local terms energy: -150.702635 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -6.322 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -204.786903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786903 (E_RNA) where: Base-Base interactions energy: -62.629 where: short stacking energy: -63.282 Base-Backbone interact. energy: 1.739 local terms energy: -143.897479 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -0.892 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -189.586254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.586254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.586254 (E_RNA) where: Base-Base interactions energy: -58.448 where: short stacking energy: -44.685 Base-Backbone interact. energy: 1.820 local terms energy: -132.957836 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 0.042 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -181.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.257255 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.840 local terms energy: -108.584917 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 8.127 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: 330 Temperature: 0.900000 Total energy: -763.273193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.273193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.273193 (E_RNA) where: Base-Base interactions energy: -520.971 where: short stacking energy: -222.019 Base-Backbone interact. energy: -0.639 local terms energy: -241.663084 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -73.612 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -733.166794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.166794 (E_RNA) where: Base-Base interactions energy: -486.092 where: short stacking energy: -211.034 Base-Backbone interact. energy: -0.981 local terms energy: -246.093460 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -66.812 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -669.646602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.646602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.646602 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -211.832 Base-Backbone interact. energy: -0.248 local terms energy: -240.106016 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -64.676 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -636.710243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.710243 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -191.705 Base-Backbone interact. energy: -0.142 local terms energy: -233.530432 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.100000 Total energy: -453.704928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.704928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.704928 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -125.965 Base-Backbone interact. energy: -0.093 local terms energy: -186.903091 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -23.196 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -345.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075888 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.438 local terms energy: -174.563338 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -29.532 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -291.185470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.185470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.185470 (E_RNA) where: Base-Base interactions energy: -143.931 where: short stacking energy: -83.350 Base-Backbone interact. energy: -1.013 local terms energy: -146.241757 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -11.824 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -247.612940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.612940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.612940 (E_RNA) where: Base-Base interactions energy: -102.573 where: short stacking energy: -75.992 Base-Backbone interact. energy: 1.641 local terms energy: -146.680425 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -15.515 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -202.427319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.427319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.427319 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -48.094 Base-Backbone interact. energy: -1.036 local terms energy: -147.468622 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -4.557 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -174.446196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.446196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.446196 (E_RNA) where: Base-Base interactions energy: -57.472 where: short stacking energy: -51.436 Base-Backbone interact. energy: -1.152 local terms energy: -115.822515 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 2.844 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -758.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.570840 (E_RNA) where: Base-Base interactions energy: -517.680 where: short stacking energy: -227.014 Base-Backbone interact. energy: -0.259 local terms energy: -240.631083 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -70.272 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -741.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.291776 (E_RNA) where: Base-Base interactions energy: -486.682 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.961 local terms energy: -253.648259 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -69.209 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: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -644.548066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.548066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.548066 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -191.161 Base-Backbone interact. energy: -0.079 local terms energy: -216.948310 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -56.644 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -622.795259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.795259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.795259 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -174.527 Base-Backbone interact. energy: 0.693 local terms energy: -235.527773 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -56.144 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -427.594707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.594707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.594707 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -134.155 Base-Backbone interact. energy: -2.229 local terms energy: -174.992034 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -33.796 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -332.219182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.219182 (E_RNA) where: Base-Base interactions energy: -159.337 where: short stacking energy: -93.274 Base-Backbone interact. energy: 0.279 local terms energy: -173.160400 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -15.117 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -236.991451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.991451 (E_RNA) where: Base-Base interactions energy: -87.516 where: short stacking energy: -63.077 Base-Backbone interact. energy: 0.190 local terms energy: -149.665490 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -0.683 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: 331 Temperature: 1.250000 Total energy: -204.574623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.574623 (E_RNA) where: Base-Base interactions energy: -60.113 where: short stacking energy: -50.025 Base-Backbone interact. energy: -1.532 local terms energy: -142.929585 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -20.663 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -186.921476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.921476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921476 (E_RNA) where: Base-Base interactions energy: -55.517 where: short stacking energy: -50.376 Base-Backbone interact. energy: 0.273 local terms energy: -131.677320 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: 8.359 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -177.719284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.719284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.719284 (E_RNA) where: Base-Base interactions energy: -59.704 where: short stacking energy: -51.462 Base-Backbone interact. energy: 0.438 local terms energy: -118.452635 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: 3.436 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -763.534398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.534398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.534398 (E_RNA) where: Base-Base interactions energy: -507.716 where: short stacking energy: -225.254 Base-Backbone interact. energy: -0.535 local terms energy: -255.283757 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -73.902 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -732.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.066389 (E_RNA) where: Base-Base interactions energy: -486.751 where: short stacking energy: -221.417 Base-Backbone interact. energy: 0.237 local terms energy: -245.552447 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -75.465 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -664.443491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.443491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.443491 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.821 local terms energy: -217.729268 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -60.914 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -627.123368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.123368 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -183.403 Base-Backbone interact. energy: -1.462 local terms energy: -222.601149 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -57.435 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -400.442869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.442869 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.676 local terms energy: -168.943236 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -35.691 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -383.244612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.244612 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -114.483 Base-Backbone interact. energy: 2.322 local terms energy: -168.553815 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -26.958 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -231.219046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.219046 (E_RNA) where: Base-Base interactions energy: -87.089 where: short stacking energy: -69.888 Base-Backbone interact. energy: 0.894 local terms energy: -145.024195 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 0.133 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -214.827867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.827867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.827867 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.888 local terms energy: -138.768891 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -3.741 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -198.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.864161 (E_RNA) where: Base-Base interactions energy: -70.203 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.638 local terms energy: -128.023354 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -1.190 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -186.465002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.465002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.465002 (E_RNA) where: Base-Base interactions energy: -47.941 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.231 local terms energy: -138.292574 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: 4.328 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -752.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.973866 (E_RNA) where: Base-Base interactions energy: -500.293 where: short stacking energy: -228.943 Base-Backbone interact. energy: 1.937 local terms energy: -254.618214 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -75.454 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -727.787686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.787686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.787686 (E_RNA) where: Base-Base interactions energy: -500.519 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.450 local terms energy: -226.818353 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -60.915 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -628.839084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.839084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839084 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -194.084 Base-Backbone interact. energy: -0.566 local terms energy: -213.384087 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -62.361 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -612.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766215 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -189.281 Base-Backbone interact. energy: -0.303 local terms energy: -212.350961 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -55.268 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -461.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341452 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -117.944 Base-Backbone interact. energy: 0.419 local terms energy: -169.495504 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -24.992 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -380.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.608996 (E_RNA) where: Base-Base interactions energy: -218.714 where: short stacking energy: -93.245 Base-Backbone interact. energy: 0.527 local terms energy: -162.421609 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -9.406 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -240.132349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.132349 (E_RNA) where: Base-Base interactions energy: -92.213 where: short stacking energy: -75.206 Base-Backbone interact. energy: -1.239 local terms energy: -146.680510 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -9.395 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -207.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.562778 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -54.720 Base-Backbone interact. energy: 1.329 local terms energy: -152.683510 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -1.557 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -216.259526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.259526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.259526 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -66.009 Base-Backbone interact. energy: -2.882 local terms energy: -134.151476 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: 1.879 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -176.861107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.861107 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -48.221 Base-Backbone interact. energy: 0.091 local terms energy: -126.399742 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: 3.702 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -759.891077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.891077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.891077 (E_RNA) where: Base-Base interactions energy: -500.406 where: short stacking energy: -222.269 Base-Backbone interact. energy: -1.159 local terms energy: -258.325764 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -72.736 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -747.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.084868 (E_RNA) where: Base-Base interactions energy: -504.771 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.387 local terms energy: -240.927228 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -32.366 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -628.888871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.888871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.888871 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -198.726 Base-Backbone interact. energy: 2.090 local terms energy: -208.059065 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -57.939 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814290 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -178.828 Base-Backbone interact. energy: -1.067 local terms energy: -218.933588 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -67.133 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -391.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147061 (E_RNA) where: Base-Base interactions energy: -213.961 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.659 local terms energy: -176.527517 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -27.978 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -416.130179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.130179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.130179 (E_RNA) where: Base-Base interactions energy: -239.297 where: short stacking energy: -109.419 Base-Backbone interact. energy: -2.639 local terms energy: -174.193594 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -20.546 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -238.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.456318 (E_RNA) where: Base-Base interactions energy: -80.939 where: short stacking energy: -77.424 Base-Backbone interact. energy: 1.137 local terms energy: -158.653764 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -17.331 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -223.410008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.410008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.410008 (E_RNA) where: Base-Base interactions energy: -85.014 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.235 local terms energy: -138.161163 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -5.808 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -215.128172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.128172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.128172 (E_RNA) where: Base-Base interactions energy: -101.003 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.600 local terms energy: -113.525362 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: 5.245 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -204.231058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231058 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -41.175 Base-Backbone interact. energy: 0.929 local terms energy: -133.164643 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -4.474 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -756.243710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.243710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.243710 (E_RNA) where: Base-Base interactions energy: -515.845 where: short stacking energy: -228.885 Base-Backbone interact. energy: 2.395 local terms energy: -242.794436 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -73.587 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -751.899117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.899117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.899117 (E_RNA) where: Base-Base interactions energy: -499.058 where: short stacking energy: -225.310 Base-Backbone interact. energy: 0.006 local terms energy: -252.847056 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -77.047 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -625.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.090045 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -188.369 Base-Backbone interact. energy: -0.785 local terms energy: -227.715365 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -60.430 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -594.373024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373024 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -184.648 Base-Backbone interact. energy: -0.448 local terms energy: -203.762433 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -51.071 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -382.565309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.565309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565309 (E_RNA) where: Base-Base interactions energy: -204.173 where: short stacking energy: -106.230 Base-Backbone interact. energy: 3.220 local terms energy: -181.613061 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -21.919 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: 335 Temperature: 1.150000 Total energy: -404.706623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.706623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.706623 (E_RNA) where: Base-Base interactions energy: -236.184 where: short stacking energy: -124.163 Base-Backbone interact. energy: 0.377 local terms energy: -168.899768 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -19.390 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -221.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008925 (E_RNA) where: Base-Base interactions energy: -76.349 where: short stacking energy: -63.051 Base-Backbone interact. energy: -1.270 local terms energy: -143.389586 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -3.590 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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -220.869295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.869295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.869295 (E_RNA) where: Base-Base interactions energy: -97.400 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.605 local terms energy: -122.864704 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -7.203 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -192.497679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497679 (E_RNA) where: Base-Base interactions energy: -59.375 where: short stacking energy: -41.083 Base-Backbone interact. energy: 0.255 local terms energy: -133.378496 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -24.411 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -188.867476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.867476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.867476 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.110 local terms energy: -124.288054 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -8.009 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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -755.916128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.916128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.916128 (E_RNA) where: Base-Base interactions energy: -506.403 where: short stacking energy: -229.992 Base-Backbone interact. energy: 1.302 local terms energy: -250.814666 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -75.844 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -726.418087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.418087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418087 (E_RNA) where: Base-Base interactions energy: -482.937 where: short stacking energy: -212.043 Base-Backbone interact. energy: -0.717 local terms energy: -242.764796 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -66.054 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -642.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.398365 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -201.732 Base-Backbone interact. energy: -0.732 local terms energy: -231.089652 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -57.053 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -596.106678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106678 (E_RNA) where: Base-Base interactions energy: -362.503 where: short stacking energy: -187.140 Base-Backbone interact. energy: -0.495 local terms energy: -233.107790 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -61.681 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -425.337699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.337699 (E_RNA) where: Base-Base interactions energy: -243.640 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.313 local terms energy: -181.384796 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -33.345 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -370.041492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.041492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.041492 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -95.171 Base-Backbone interact. energy: 0.416 local terms energy: -180.733212 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -23.346 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -225.898791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.898791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.898791 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -52.993 Base-Backbone interact. energy: 1.366 local terms energy: -152.792764 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.239 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -221.272046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272046 (E_RNA) where: Base-Base interactions energy: -79.548 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.441 local terms energy: -141.283091 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -1.676 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -211.421387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.421387 (E_RNA) where: Base-Base interactions energy: -77.897 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.921 local terms energy: -132.603147 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -186.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.258426 (E_RNA) where: Base-Base interactions energy: -44.639 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.626 local terms energy: -140.993365 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: 6.471 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -743.313263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.313263 (E_RNA) where: Base-Base interactions energy: -507.529 where: short stacking energy: -217.526 Base-Backbone interact. energy: -0.686 local terms energy: -235.098936 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -67.321 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -733.096270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.096270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.096270 (E_RNA) where: Base-Base interactions energy: -490.464 where: short stacking energy: -223.210 Base-Backbone interact. energy: -0.870 local terms energy: -241.762461 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -74.517 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -639.705516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705516 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -203.487 Base-Backbone interact. energy: -0.193 local terms energy: -226.521076 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -65.548 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805235 (E_RNA) where: Base-Base interactions energy: -373.866 where: short stacking energy: -181.223 Base-Backbone interact. energy: 0.165 local terms energy: -209.104211 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -59.190 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -434.718936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.718936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.718936 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.308 local terms energy: -185.060753 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -23.469 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -361.979655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.979655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.979655 (E_RNA) where: Base-Base interactions energy: -199.190 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.418 local terms energy: -162.371810 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -15.930 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -232.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117275 (E_RNA) where: Base-Base interactions energy: -78.388 where: short stacking energy: -71.559 Base-Backbone interact. energy: 0.828 local terms energy: -154.557306 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -8.540 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -229.180331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.180331 (E_RNA) where: Base-Base interactions energy: -78.605 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.400 local terms energy: -150.175743 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -7.747 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -192.449360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.449360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.449360 (E_RNA) where: Base-Base interactions energy: -61.813 where: short stacking energy: -55.379 Base-Backbone interact. energy: -1.192 local terms energy: -129.444484 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -5.230 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -187.482226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.482226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.482226 (E_RNA) where: Base-Base interactions energy: -57.726 where: short stacking energy: -54.925 Base-Backbone interact. energy: -1.268 local terms energy: -128.487666 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -10.084 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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -747.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.621464 (E_RNA) where: Base-Base interactions energy: -493.944 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.657 local terms energy: -253.020543 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -76.726 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -732.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.668832 (E_RNA) where: Base-Base interactions energy: -492.500 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.736 local terms energy: -239.432388 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -73.024 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -635.920605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.920605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.920605 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -202.541 Base-Backbone interact. energy: -1.064 local terms energy: -236.827461 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -60.533 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: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -581.547566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547566 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.452 local terms energy: -222.376808 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -59.358 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -425.529100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529100 (E_RNA) where: Base-Base interactions energy: -226.247 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.909 local terms energy: -198.373297 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -34.308 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -374.221442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.221442 (E_RNA) where: Base-Base interactions energy: -216.518 where: short stacking energy: -115.557 Base-Backbone interact. energy: -1.226 local terms energy: -156.476958 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -26.087 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -236.614915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614915 (E_RNA) where: Base-Base interactions energy: -84.798 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.657 local terms energy: -151.160666 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -4.477 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -203.896605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.896605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.896605 (E_RNA) where: Base-Base interactions energy: -74.002 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.476 local terms energy: -129.418862 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -202.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882348 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -51.939 Base-Backbone interact. energy: -0.363 local terms energy: -141.899488 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: 0.059 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -187.679498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.679498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.679498 (E_RNA) where: Base-Base interactions energy: -62.444 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.965 local terms energy: -124.270632 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: 3.737 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -765.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.714207 (E_RNA) where: Base-Base interactions energy: -519.429 where: short stacking energy: -228.342 Base-Backbone interact. energy: -0.968 local terms energy: -245.316788 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -74.205 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -717.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.210279 (E_RNA) where: Base-Base interactions energy: -484.827 where: short stacking energy: -204.379 Base-Backbone interact. energy: -0.681 local terms energy: -231.702583 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -66.158 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -636.798433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.798433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798433 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -204.371 Base-Backbone interact. energy: 0.955 local terms energy: -236.081964 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -63.290 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.475003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475003 (E_RNA) where: Base-Base interactions energy: -357.534 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.217 local terms energy: -222.724350 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -60.941 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -452.746123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.746123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.746123 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.840 local terms energy: -196.653806 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -36.585 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -414.481316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.481316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481316 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -129.558 Base-Backbone interact. energy: 0.446 local terms energy: -169.570163 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -29.190 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -245.439311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.439311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.439311 (E_RNA) where: Base-Base interactions energy: -92.684 where: short stacking energy: -68.144 Base-Backbone interact. energy: -0.370 local terms energy: -152.385279 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -12.660 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -208.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.615375 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.080 local terms energy: -128.216408 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: 1.039 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -190.314330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.314330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.314330 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -44.781 Base-Backbone interact. energy: 0.137 local terms energy: -144.704900 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: 0.510 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -183.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.628694 (E_RNA) where: Base-Base interactions energy: -63.737 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.333 local terms energy: -119.558755 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 4.982 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -754.036344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.036344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.036344 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -234.017 Base-Backbone interact. energy: 0.846 local terms energy: -244.455471 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -73.963 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -742.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.922318 (E_RNA) where: Base-Base interactions energy: -517.235 where: short stacking energy: -225.459 Base-Backbone interact. energy: 0.432 local terms energy: -226.120101 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -71.635 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -644.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.490171 (E_RNA) where: Base-Base interactions energy: -410.340 where: short stacking energy: -192.090 Base-Backbone interact. energy: -0.632 local terms energy: -233.517892 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -59.906 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.976108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976108 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.378 local terms energy: -223.776528 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -56.546 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -426.305274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.305274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.305274 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -133.515 Base-Backbone interact. energy: -1.555 local terms energy: -165.180062 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -30.760 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -356.088199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.088199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.088199 (E_RNA) where: Base-Base interactions energy: -183.971 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.566 local terms energy: -171.550230 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -22.273 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -220.278835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.278835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.278835 (E_RNA) where: Base-Base interactions energy: -74.042 where: short stacking energy: -73.143 Base-Backbone interact. energy: -1.065 local terms energy: -145.171686 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -2.728 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -212.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.351541 (E_RNA) where: Base-Base interactions energy: -76.958 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.335 local terms energy: -135.058866 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 1.091 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -206.174181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.174181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174181 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.658 local terms energy: -144.271785 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -15.494 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -184.335385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.335385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.335385 (E_RNA) where: Base-Base interactions energy: -52.893 where: short stacking energy: -33.970 Base-Backbone interact. energy: 4.719 local terms energy: -136.162286 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: 5.032 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -747.970576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.970576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.970576 (E_RNA) where: Base-Base interactions energy: -501.392 where: short stacking energy: -229.130 Base-Backbone interact. energy: -0.603 local terms energy: -245.975646 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -77.812 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -749.815966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.815966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.815966 (E_RNA) where: Base-Base interactions energy: -505.741 where: short stacking energy: -219.107 Base-Backbone interact. energy: -0.815 local terms energy: -243.259564 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -71.414 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -625.360481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.360481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360481 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.315 local terms energy: -221.833835 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -62.945 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.191973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191973 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -205.279 Base-Backbone interact. energy: -0.216 local terms energy: -210.031134 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -59.819 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -421.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.427774 (E_RNA) where: Base-Base interactions energy: -242.436 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.618 local terms energy: -178.373298 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -26.397 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -369.249019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249019 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -106.166 Base-Backbone interact. energy: 0.242 local terms energy: -182.209851 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -25.226 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -232.527969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.527969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.527969 (E_RNA) where: Base-Base interactions energy: -83.721 where: short stacking energy: -53.797 Base-Backbone interact. energy: -2.701 local terms energy: -146.105275 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -2.741 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -212.332280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.332280 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -52.882 Base-Backbone interact. energy: -1.011 local terms energy: -149.514485 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -2.984 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -213.797946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.797946 (E_RNA) where: Base-Base interactions energy: -62.497 where: short stacking energy: -58.467 Base-Backbone interact. energy: 0.079 local terms energy: -151.380181 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -9.172 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -171.872219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.872219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.872219 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.419 local terms energy: -127.215555 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: 7.335 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -757.041208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.041208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041208 (E_RNA) where: Base-Base interactions energy: -515.854 where: short stacking energy: -226.541 Base-Backbone interact. energy: 0.561 local terms energy: -241.748166 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -72.496 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -717.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.179876 (E_RNA) where: Base-Base interactions energy: -468.807 where: short stacking energy: -212.920 Base-Backbone interact. energy: -0.134 local terms energy: -248.239583 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -79.186 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -655.452775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.452775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.452775 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -203.262 Base-Backbone interact. energy: -0.095 local terms energy: -248.767712 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -68.444 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -610.853346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853346 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.737 local terms energy: -222.769412 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -58.411 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -393.868577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.868577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.868577 (E_RNA) where: Base-Base interactions energy: -211.627 where: short stacking energy: -106.099 Base-Backbone interact. energy: 0.105 local terms energy: -182.345995 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -26.788 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: 342 Temperature: 1.150000 Total energy: -412.931661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.931661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.931661 (E_RNA) where: Base-Base interactions energy: -226.282 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.300 local terms energy: -186.348998 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -27.988 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: 342 Temperature: 1.200000 Total energy: -247.691664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.691664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.691664 (E_RNA) where: Base-Base interactions energy: -106.625 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.496 local terms energy: -140.571260 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -0.143 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -245.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.446252 (E_RNA) where: Base-Base interactions energy: -92.880 where: short stacking energy: -75.312 Base-Backbone interact. energy: -1.541 local terms energy: -151.024803 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -9.403 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -219.681999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.681999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.681999 (E_RNA) where: Base-Base interactions energy: -79.012 where: short stacking energy: -63.914 Base-Backbone interact. energy: 3.903 local terms energy: -144.573347 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -8.525 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -187.981835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.981835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.981835 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -49.675 Base-Backbone interact. energy: 4.923 local terms energy: -132.631331 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: 5.244 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -754.041994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.041994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.041994 (E_RNA) where: Base-Base interactions energy: -502.815 where: short stacking energy: -223.734 Base-Backbone interact. energy: 0.289 local terms energy: -251.515890 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -73.937 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -742.757546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.757546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.757546 (E_RNA) where: Base-Base interactions energy: -480.621 where: short stacking energy: -225.746 Base-Backbone interact. energy: -0.369 local terms energy: -261.768324 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -74.274 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: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -641.749790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.749790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.749790 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -192.823 Base-Backbone interact. energy: -0.144 local terms energy: -237.214802 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -56.883 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -605.107103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.107103 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -183.208 Base-Backbone interact. energy: -0.116 local terms energy: -219.806385 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -54.192 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: 343 Temperature: 1.100000 Total energy: -375.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.555705 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.241 local terms energy: -168.085220 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -30.728 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -390.633215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633215 (E_RNA) where: Base-Base interactions energy: -225.167 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.286 local terms energy: -165.180363 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -30.143 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -275.749007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.749007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749007 (E_RNA) where: Base-Base interactions energy: -125.602 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.597 local terms energy: -149.550090 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -13.659 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: 343 Temperature: 1.250000 Total energy: -254.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444531 (E_RNA) where: Base-Base interactions energy: -115.875 where: short stacking energy: -72.761 Base-Backbone interact. energy: -1.676 local terms energy: -136.893096 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -3.075 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -204.653163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.653163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.653163 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.175 local terms energy: -131.670221 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: 0.091 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -176.231986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.231986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.231986 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -40.194 Base-Backbone interact. energy: -0.726 local terms energy: -121.721581 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -2.073 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -759.848084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.848084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.848084 (E_RNA) where: Base-Base interactions energy: -518.410 where: short stacking energy: -226.058 Base-Backbone interact. energy: -0.501 local terms energy: -240.937511 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -72.317 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -735.017467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.017467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.017467 (E_RNA) where: Base-Base interactions energy: -481.437 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.984 local terms energy: -252.596623 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -73.352 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -635.518159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.518159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.518159 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -198.300 Base-Backbone interact. energy: -0.276 local terms energy: -217.748937 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -64.337 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.520855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520855 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.243 local terms energy: -214.723124 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -53.443 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -405.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.812665 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -123.238 Base-Backbone interact. energy: 1.872 local terms energy: -164.007866 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -25.361 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -363.759072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.759072 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -118.187 Base-Backbone interact. energy: 0.106 local terms energy: -159.775798 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -24.475 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -258.866172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.866172 (E_RNA) where: Base-Base interactions energy: -116.719 where: short stacking energy: -83.487 Base-Backbone interact. energy: -0.532 local terms energy: -141.614895 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -4.160 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -211.440590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.440590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.440590 (E_RNA) where: Base-Base interactions energy: -72.349 where: short stacking energy: -63.521 Base-Backbone interact. energy: -1.215 local terms energy: -137.876415 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -5.880 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -190.114234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.114234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.114234 (E_RNA) where: Base-Base interactions energy: -55.444 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.334 local terms energy: -134.335809 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -0.144 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: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -185.951304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.951304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.951304 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.717 local terms energy: -124.084371 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: 6.235 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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -752.002924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.002924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.002924 (E_RNA) where: Base-Base interactions energy: -498.991 where: short stacking energy: -228.099 Base-Backbone interact. energy: -0.377 local terms energy: -252.634747 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -74.585 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -741.468249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.468249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.468249 (E_RNA) where: Base-Base interactions energy: -499.244 where: short stacking energy: -242.713 Base-Backbone interact. energy: -1.121 local terms energy: -241.102570 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -72.545 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -642.597946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.597946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.597946 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -204.866 Base-Backbone interact. energy: -1.129 local terms energy: -211.936196 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -59.114 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -593.543981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543981 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -198.744 Base-Backbone interact. energy: 0.328 local terms energy: -222.700251 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -60.092 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -380.148287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.148287 (E_RNA) where: Base-Base interactions energy: -192.270 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.748 local terms energy: -187.130171 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -31.967 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -315.244209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.244209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.244209 (E_RNA) where: Base-Base interactions energy: -159.017 where: short stacking energy: -95.711 Base-Backbone interact. energy: -1.234 local terms energy: -154.993012 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -20.994 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -231.245753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.245753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245753 (E_RNA) where: Base-Base interactions energy: -87.598 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.079 local terms energy: -143.568354 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -12.651 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -280.670072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.670072 (E_RNA) where: Base-Base interactions energy: -137.458 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.574 local terms energy: -142.638550 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -4.348 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -197.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.351062 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -64.738 Base-Backbone interact. energy: 0.529 local terms energy: -130.237442 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -1.655 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -194.665222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665222 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -60.563 Base-Backbone interact. energy: -0.432 local terms energy: -125.609743 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: 2.641 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -743.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.598514 (E_RNA) where: Base-Base interactions energy: -499.017 where: short stacking energy: -220.460 Base-Backbone interact. energy: 0.668 local terms energy: -245.249868 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -65.976 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -743.286774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.286774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.286774 (E_RNA) where: Base-Base interactions energy: -481.110 where: short stacking energy: -216.306 Base-Backbone interact. energy: -0.666 local terms energy: -261.510067 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -72.746 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -622.942657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.942657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.942657 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -191.610 Base-Backbone interact. energy: -0.276 local terms energy: -214.183433 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -55.426 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -579.077543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077543 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.300 local terms energy: -210.143166 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -25.213 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -386.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.671929 (E_RNA) where: Base-Base interactions energy: -220.439 where: short stacking energy: -119.844 Base-Backbone interact. energy: -2.734 local terms energy: -163.499108 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -21.584 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -337.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436084 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -108.683 Base-Backbone interact. energy: 3.657 local terms energy: -162.001035 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -19.643 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -280.974739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.974739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.974739 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -74.512 Base-Backbone interact. energy: 0.587 local terms energy: -141.324554 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -11.733 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -211.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.132265 (E_RNA) where: Base-Base interactions energy: -82.664 where: short stacking energy: -45.355 Base-Backbone interact. energy: 0.403 local terms energy: -128.871310 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: 10.219 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -200.156455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.156455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.156455 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.744 local terms energy: -129.243009 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 2.799 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -200.151406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.151406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.151406 (E_RNA) where: Base-Base interactions energy: -69.438 where: short stacking energy: -63.630 Base-Backbone interact. energy: 2.189 local terms energy: -132.902438 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -0.248 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -753.223505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.223505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.223505 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -215.834 Base-Backbone interact. energy: -0.653 local terms energy: -248.385558 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -75.036 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -747.432171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.432171 (E_RNA) where: Base-Base interactions energy: -497.973 where: short stacking energy: -219.755 Base-Backbone interact. energy: -0.726 local terms energy: -248.733003 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -73.092 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -628.223320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.223320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.223320 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -187.990 Base-Backbone interact. energy: -0.383 local terms energy: -233.716660 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.419549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419549 (E_RNA) where: Base-Base interactions energy: -374.816 where: short stacking energy: -187.321 Base-Backbone interact. energy: 0.744 local terms energy: -207.348350 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -57.746 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -417.164643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.164643 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -127.520 Base-Backbone interact. energy: -1.061 local terms energy: -179.153209 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -34.245 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -348.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.677013 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.468 local terms energy: -175.032948 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -32.002 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: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -293.077385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.077385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.077385 (E_RNA) where: Base-Base interactions energy: -140.416 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.304 local terms energy: -152.357806 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -12.611 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -215.662950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.662950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.662950 (E_RNA) where: Base-Base interactions energy: -75.846 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.333 local terms energy: -139.484112 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -6.166 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -191.377991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.377991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.377991 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -39.112 Base-Backbone interact. energy: -1.285 local terms energy: -141.538673 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 3.992 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -199.503711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.503711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.503711 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -43.706 Base-Backbone interact. energy: -1.190 local terms energy: -138.090998 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: 1.415 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -753.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.775735 (E_RNA) where: Base-Base interactions energy: -503.789 where: short stacking energy: -219.852 Base-Backbone interact. energy: -0.371 local terms energy: -249.615528 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -72.092 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -756.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.649427 (E_RNA) where: Base-Base interactions energy: -498.201 where: short stacking energy: -226.404 Base-Backbone interact. energy: -1.028 local terms energy: -257.419676 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -79.562 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -649.608171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.608171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.608171 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -202.433 Base-Backbone interact. energy: -0.583 local terms energy: -231.112247 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -60.715 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -564.028290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028290 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -166.251 Base-Backbone interact. energy: 1.671 local terms energy: -211.644341 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -403.987645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.987645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.987645 (E_RNA) where: Base-Base interactions energy: -225.595 where: short stacking energy: -131.019 Base-Backbone interact. energy: 0.011 local terms energy: -178.403675 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -25.482 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -310.242279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.242279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242279 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.135 local terms energy: -157.797433 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -21.787 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -292.544012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.544012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.544012 (E_RNA) where: Base-Base interactions energy: -136.908 where: short stacking energy: -94.756 Base-Backbone interact. energy: 0.232 local terms energy: -155.868272 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -6.862 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -219.518484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.518484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518484 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -55.987 Base-Backbone interact. energy: -1.288 local terms energy: -153.890602 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -8.072 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -188.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.881061 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.175 local terms energy: -122.086244 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -5.504 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -193.660342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.660342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.660342 (E_RNA) where: Base-Base interactions energy: -54.966 where: short stacking energy: -42.464 Base-Backbone interact. energy: -1.809 local terms energy: -136.885083 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: 5.026 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -742.753758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.753758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.753758 (E_RNA) where: Base-Base interactions energy: -494.152 where: short stacking energy: -212.408 Base-Backbone interact. energy: -1.387 local terms energy: -247.214194 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -69.738 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -758.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.005537 (E_RNA) where: Base-Base interactions energy: -506.788 where: short stacking energy: -230.267 Base-Backbone interact. energy: -2.142 local terms energy: -249.075145 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -68.447 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -641.731551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.731551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.731551 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -198.051 Base-Backbone interact. energy: -0.315 local terms energy: -227.241041 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -55.519 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -543.118570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118570 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.218 local terms energy: -214.133502 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -47.669 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -390.322988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.322988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322988 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.527 local terms energy: -174.360767 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -23.349 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -306.784242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784242 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.876 local terms energy: -140.642978 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -3.792 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -308.023706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.023706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.023706 (E_RNA) where: Base-Base interactions energy: -150.946 where: short stacking energy: -71.851 Base-Backbone interact. energy: -1.027 local terms energy: -156.050227 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -6.315 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -226.940462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.940462 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -75.575 Base-Backbone interact. energy: 1.126 local terms energy: -145.478159 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: 0.230 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -195.349606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.349606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.349606 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -78.193 Base-Backbone interact. energy: 5.513 local terms energy: -119.857418 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: 0.129 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -201.818697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.818697 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.273 local terms energy: -133.867349 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -1.243 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -749.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.157400 (E_RNA) where: Base-Base interactions energy: -485.680 where: short stacking energy: -220.921 Base-Backbone interact. energy: -0.764 local terms energy: -262.713328 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -76.024 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -729.097725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.097725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.097725 (E_RNA) where: Base-Base interactions energy: -497.227 where: short stacking energy: -222.663 Base-Backbone interact. energy: -0.596 local terms energy: -231.275453 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -72.955 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -647.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.462306 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -200.282 Base-Backbone interact. energy: 0.701 local terms energy: -230.459887 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -549.835811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835811 (E_RNA) where: Base-Base interactions energy: -354.101 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.472 local terms energy: -195.262413 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -45.720 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -403.432070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.432070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.432070 (E_RNA) where: Base-Base interactions energy: -214.468 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.363 local terms energy: -188.601228 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -25.343 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -347.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.227671 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -89.767 Base-Backbone interact. energy: 1.140 local terms energy: -168.080258 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -11.403 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -309.995729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.995729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.995729 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -85.919 Base-Backbone interact. energy: 0.026 local terms energy: -162.342865 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -19.249 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -209.974421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.974421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.974421 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.579 local terms energy: -142.453139 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: 4.036 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: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -211.239561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.239561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239561 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -66.078 Base-Backbone interact. energy: -1.047 local terms energy: -127.278391 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 0.861 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -183.827936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.827936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.827936 (E_RNA) where: Base-Base interactions energy: -56.152 where: short stacking energy: -34.990 Base-Backbone interact. energy: 0.715 local terms energy: -128.391144 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: 9.939 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -767.653553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.653553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.653553 (E_RNA) where: Base-Base interactions energy: -519.129 where: short stacking energy: -228.275 Base-Backbone interact. energy: -0.274 local terms energy: -248.250817 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -75.952 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -730.658234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.658234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658234 (E_RNA) where: Base-Base interactions energy: -484.240 where: short stacking energy: -221.360 Base-Backbone interact. energy: -0.273 local terms energy: -246.145275 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -77.930 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -632.244875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.244875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.244875 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.242 local terms energy: -240.670805 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -55.943 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -566.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967955 (E_RNA) where: Base-Base interactions energy: -361.802 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.126 local terms energy: -205.039971 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -50.233 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -384.389014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.389014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.389014 (E_RNA) where: Base-Base interactions energy: -216.770 where: short stacking energy: -110.932 Base-Backbone interact. energy: 1.341 local terms energy: -168.959449 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -18.658 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -328.903132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.903132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.903132 (E_RNA) where: Base-Base interactions energy: -170.590 where: short stacking energy: -77.493 Base-Backbone interact. energy: -1.013 local terms energy: -157.300307 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -11.107 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -307.486474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.486474 (E_RNA) where: Base-Base interactions energy: -155.739 where: short stacking energy: -104.024 Base-Backbone interact. energy: 1.690 local terms energy: -153.437024 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -13.720 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -244.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.573403 (E_RNA) where: Base-Base interactions energy: -81.156 where: short stacking energy: -63.399 Base-Backbone interact. energy: 2.054 local terms energy: -165.471425 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -9.927 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -200.726968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.726968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.726968 (E_RNA) where: Base-Base interactions energy: -62.960 where: short stacking energy: -53.183 Base-Backbone interact. energy: -1.026 local terms energy: -136.741442 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 3.832 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -185.851633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.851633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.851633 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -53.202 Base-Backbone interact. energy: 0.538 local terms energy: -125.018086 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: 4.798 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -753.402251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.402251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.402251 (E_RNA) where: Base-Base interactions energy: -513.066 where: short stacking energy: -234.799 Base-Backbone interact. energy: -0.198 local terms energy: -240.138213 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -77.502 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -736.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.244636 (E_RNA) where: Base-Base interactions energy: -490.245 where: short stacking energy: -222.100 Base-Backbone interact. energy: -0.813 local terms energy: -245.186559 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -69.854 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -644.370697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.370697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.370697 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -196.451 Base-Backbone interact. energy: -0.495 local terms energy: -236.070445 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -57.692 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -606.664593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664593 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -201.662 Base-Backbone interact. energy: -0.143 local terms energy: -226.058887 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -64.708 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -395.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158327 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.868 local terms energy: -176.395170 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -23.338 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -350.080093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.080093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.080093 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -105.273 Base-Backbone interact. energy: 0.557 local terms energy: -152.934634 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -20.355 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -313.658019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.658019 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.616 local terms energy: -152.530962 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -20.522 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -219.538189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.538189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.538189 (E_RNA) where: Base-Base interactions energy: -74.136 where: short stacking energy: -74.136 Base-Backbone interact. energy: 1.406 local terms energy: -146.808046 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -12.839 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -186.768175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.768175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.768175 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -47.428 Base-Backbone interact. energy: 2.879 local terms energy: -121.547983 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: 6.583 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -188.117120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.117120 (E_RNA) where: Base-Base interactions energy: -53.815 where: short stacking energy: -52.032 Base-Backbone interact. energy: 5.800 local terms energy: -140.102563 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: 7.779 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -739.117915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.117915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.117915 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -229.931 Base-Backbone interact. energy: -0.424 local terms energy: -253.059872 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -72.614 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -746.677566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.677566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.677566 (E_RNA) where: Base-Base interactions energy: -497.840 where: short stacking energy: -223.230 Base-Backbone interact. energy: -0.856 local terms energy: -247.980656 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -81.273 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -627.233352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.233352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.233352 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -198.735 Base-Backbone interact. energy: 0.614 local terms energy: -210.727340 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -54.843 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: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -600.660276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660276 (E_RNA) where: Base-Base interactions energy: -366.280 where: short stacking energy: -198.584 Base-Backbone interact. energy: 2.747 local terms energy: -237.126685 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -63.013 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -416.373830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.373830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.373830 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.257 local terms energy: -187.247416 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -38.941 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -343.144583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.144583 (E_RNA) where: Base-Base interactions energy: -172.068 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.504 local terms energy: -170.572649 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -12.327 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: 353 Temperature: 1.200000 Total energy: -294.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021973 (E_RNA) where: Base-Base interactions energy: -135.657 where: short stacking energy: -78.527 Base-Backbone interact. energy: -0.307 local terms energy: -158.058204 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -15.550 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -199.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331684 (E_RNA) where: Base-Base interactions energy: -68.178 where: short stacking energy: -49.923 Base-Backbone interact. energy: 1.208 local terms energy: -132.361849 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: 2.398 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -207.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496501 (E_RNA) where: Base-Base interactions energy: -73.598 where: short stacking energy: -67.781 Base-Backbone interact. energy: 2.393 local terms energy: -136.291981 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -2.769 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -187.553622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.553622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.553622 (E_RNA) where: Base-Base interactions energy: -48.647 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.171 local terms energy: -138.735978 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: 5.120 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -766.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.201726 (E_RNA) where: Base-Base interactions energy: -498.839 where: short stacking energy: -234.503 Base-Backbone interact. energy: -1.182 local terms energy: -266.181031 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -76.353 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -731.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.714381 (E_RNA) where: Base-Base interactions energy: -487.471 where: short stacking energy: -214.004 Base-Backbone interact. energy: -0.063 local terms energy: -244.180680 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -74.204 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -629.801221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.801221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.801221 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.492 local terms energy: -219.267133 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -64.303 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -543.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601587 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.310 local terms energy: -200.351866 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -53.536 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -430.359472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.359472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359472 (E_RNA) where: Base-Base interactions energy: -236.996 where: short stacking energy: -125.988 Base-Backbone interact. energy: 0.061 local terms energy: -193.424086 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -31.700 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -331.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.922548 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -103.192 Base-Backbone interact. energy: -1.918 local terms energy: -160.022197 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -21.307 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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -276.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.604965 (E_RNA) where: Base-Base interactions energy: -119.764 where: short stacking energy: -81.269 Base-Backbone interact. energy: 0.975 local terms energy: -157.816321 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -3.649 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -270.061854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.061854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.061854 (E_RNA) where: Base-Base interactions energy: -124.339 where: short stacking energy: -68.087 Base-Backbone interact. energy: 2.651 local terms energy: -148.373333 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -12.355 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -205.958319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.958319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.958319 (E_RNA) where: Base-Base interactions energy: -84.420 where: short stacking energy: -62.397 Base-Backbone interact. energy: -3.410 local terms energy: -118.127906 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: 2.736 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -189.038495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.038495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038495 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -61.743 Base-Backbone interact. energy: 0.503 local terms energy: -116.391216 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 1.302 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -756.938174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.938174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.938174 (E_RNA) where: Base-Base interactions energy: -506.578 where: short stacking energy: -235.025 Base-Backbone interact. energy: -0.594 local terms energy: -249.766269 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -74.978 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -728.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.298087 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -217.634 Base-Backbone interact. energy: -0.747 local terms energy: -242.485058 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -68.406 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -623.229952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.229952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.229952 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -195.411 Base-Backbone interact. energy: -1.211 local terms energy: -233.492532 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -59.070 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -600.874238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874238 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -188.484 Base-Backbone interact. energy: -0.215 local terms energy: -231.203350 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -66.178 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -420.370901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.370901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.370901 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -131.410 Base-Backbone interact. energy: -2.625 local terms energy: -169.924191 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -19.595 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -322.439541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.439541 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -93.648 Base-Backbone interact. energy: -1.374 local terms energy: -170.773862 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -18.201 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -276.680996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680996 (E_RNA) where: Base-Base interactions energy: -129.881 where: short stacking energy: -80.576 Base-Backbone interact. energy: 0.155 local terms energy: -146.955335 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -9.137 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -255.212290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.212290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.212290 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -57.850 Base-Backbone interact. energy: -1.615 local terms energy: -135.625282 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -1.302 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -197.577572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.577572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.577572 (E_RNA) where: Base-Base interactions energy: -61.070 where: short stacking energy: -54.479 Base-Backbone interact. energy: -0.979 local terms energy: -135.529313 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 6.127 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -184.994613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.994613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.994613 (E_RNA) where: Base-Base interactions energy: -72.785 where: short stacking energy: -37.781 Base-Backbone interact. energy: -1.277 local terms energy: -110.932958 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: 9.883 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -768.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.197737 (E_RNA) where: Base-Base interactions energy: -514.589 where: short stacking energy: -230.953 Base-Backbone interact. energy: -0.802 local terms energy: -252.806548 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -75.320 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -731.472681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.472681 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -220.162 Base-Backbone interact. energy: -0.123 local terms energy: -247.472757 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -70.085 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -621.028716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.028716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.028716 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.652 local terms energy: -209.868369 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -57.645 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.303993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303993 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -185.354 Base-Backbone interact. energy: -0.427 local terms energy: -202.386376 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -51.496 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -488.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.665236 (E_RNA) where: Base-Base interactions energy: -296.935 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.297 local terms energy: -191.432860 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -39.631 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -320.827074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.827074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.827074 (E_RNA) where: Base-Base interactions energy: -165.888 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.607 local terms energy: -154.332272 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -10.636 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -223.461121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.461121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.461121 (E_RNA) where: Base-Base interactions energy: -82.263 where: short stacking energy: -75.288 Base-Backbone interact. energy: 1.558 local terms energy: -142.756215 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: 1.784 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -243.199042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199042 (E_RNA) where: Base-Base interactions energy: -95.325 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.839 local terms energy: -147.035081 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -13.061 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -189.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.887202 (E_RNA) where: Base-Base interactions energy: -71.730 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.807 local terms energy: -117.349917 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 8.955 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -185.311435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.311435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.311435 (E_RNA) where: Base-Base interactions energy: -47.730 where: short stacking energy: -35.443 Base-Backbone interact. energy: -0.096 local terms energy: -137.484991 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: 9.244 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -760.773057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.773057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.773057 (E_RNA) where: Base-Base interactions energy: -518.106 where: short stacking energy: -225.316 Base-Backbone interact. energy: -0.624 local terms energy: -242.042802 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -71.786 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -743.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.855422 (E_RNA) where: Base-Base interactions energy: -491.795 where: short stacking energy: -225.440 Base-Backbone interact. energy: -0.903 local terms energy: -251.156739 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -73.478 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -637.069851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.069851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.069851 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -215.273 Base-Backbone interact. energy: 0.171 local terms energy: -221.419239 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -64.003 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -583.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694678 (E_RNA) where: Base-Base interactions energy: -366.321 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.235 local terms energy: -217.138994 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -52.373 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -452.092871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.092871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.092871 (E_RNA) where: Base-Base interactions energy: -266.689 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.019 local terms energy: -185.385028 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -36.708 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -334.445136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.445136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.445136 (E_RNA) where: Base-Base interactions energy: -161.231 where: short stacking energy: -100.057 Base-Backbone interact. energy: 2.358 local terms energy: -175.571845 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -23.436 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -229.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868956 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.878 local terms energy: -136.542008 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -4.562 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: 357 Temperature: 1.250000 Total energy: -202.515248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.515248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515248 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -56.337 Base-Backbone interact. energy: -1.361 local terms energy: -141.246160 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: 0.851 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -187.014393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.014393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.014393 (E_RNA) where: Base-Base interactions energy: -58.035 where: short stacking energy: -44.180 Base-Backbone interact. energy: -1.438 local terms energy: -127.541515 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: 0.180 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -180.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.855288 (E_RNA) where: Base-Base interactions energy: -59.096 where: short stacking energy: -37.948 Base-Backbone interact. energy: -1.342 local terms energy: -120.418002 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 10.188 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -773.437172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.437172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.437172 (E_RNA) where: Base-Base interactions energy: -529.321 where: short stacking energy: -241.591 Base-Backbone interact. energy: -0.195 local terms energy: -243.921086 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -72.616 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -752.983328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.983328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.983328 (E_RNA) where: Base-Base interactions energy: -505.133 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.667 local terms energy: -247.183693 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -74.698 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.246193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246193 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -184.497 Base-Backbone interact. energy: -0.197 local terms energy: -215.181626 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -56.850 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -607.417148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417148 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -186.180 Base-Backbone interact. energy: -0.284 local terms energy: -214.890770 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -61.083 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -478.666379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666379 (E_RNA) where: Base-Base interactions energy: -275.790 where: short stacking energy: -143.130 Base-Backbone interact. energy: 0.635 local terms energy: -203.511938 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -37.970 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -315.618056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.618056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618056 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.798 local terms energy: -167.700290 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -14.053 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -215.598853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.598853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.598853 (E_RNA) where: Base-Base interactions energy: -65.970 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.738 local terms energy: -148.890886 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -2.204 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -218.469482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.469482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.469482 (E_RNA) where: Base-Base interactions energy: -75.338 where: short stacking energy: -74.727 Base-Backbone interact. energy: 1.950 local terms energy: -145.081915 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -2.435 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -205.460013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.460013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.460013 (E_RNA) where: Base-Base interactions energy: -80.081 where: short stacking energy: -54.389 Base-Backbone interact. energy: -2.399 local terms energy: -122.979528 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: 6.201 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -175.430296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.430296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.430296 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -47.659 Base-Backbone interact. energy: 1.647 local terms energy: -127.077214 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: 3.319 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: 359 Temperature: 0.900000 Total energy: -778.802856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.802856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.802856 (E_RNA) where: Base-Base interactions energy: -528.523 where: short stacking energy: -239.366 Base-Backbone interact. energy: -0.673 local terms energy: -249.606912 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -73.088 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -732.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.711716 (E_RNA) where: Base-Base interactions energy: -482.521 where: short stacking energy: -227.690 Base-Backbone interact. energy: -0.782 local terms energy: -249.408922 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -71.650 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -607.319825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319825 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -196.770 Base-Backbone interact. energy: 2.878 local terms energy: -224.439778 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -62.491 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -635.819900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.819900 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -188.630 Base-Backbone interact. energy: -0.364 local terms energy: -223.856944 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -60.770 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -515.133571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133571 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -163.229 Base-Backbone interact. energy: 1.323 local terms energy: -207.896396 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -45.116 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -350.308213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308213 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.437 local terms energy: -179.412536 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -31.917 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: 359 Temperature: 1.200000 Total energy: -235.955178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.955178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.955178 (E_RNA) where: Base-Base interactions energy: -117.663 where: short stacking energy: -52.108 Base-Backbone interact. energy: 1.058 local terms energy: -119.350170 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: 10.049 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -205.403046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403046 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -62.206 Base-Backbone interact. energy: 1.255 local terms energy: -136.342868 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: 0.447 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -192.320721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.320721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.320721 (E_RNA) where: Base-Base interactions energy: -57.066 where: short stacking energy: -52.283 Base-Backbone interact. energy: -1.337 local terms energy: -133.918097 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: 5.629 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -184.331571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.331571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.331571 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -42.869 Base-Backbone interact. energy: 0.665 local terms energy: -139.797437 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: 6.006 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -740.065261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.065261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.065261 (E_RNA) where: Base-Base interactions energy: -495.400 where: short stacking energy: -220.039 Base-Backbone interact. energy: -0.141 local terms energy: -244.523547 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -65.622 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -755.373032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.373032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.373032 (E_RNA) where: Base-Base interactions energy: -503.970 where: short stacking energy: -226.842 Base-Backbone interact. energy: -1.446 local terms energy: -249.956331 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -73.743 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: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -624.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.002040 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -196.598 Base-Backbone interact. energy: -0.005 local terms energy: -201.461286 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -53.799 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.797997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797997 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.142 local terms energy: -233.991241 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -63.422 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -488.143594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.143594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143594 (E_RNA) where: Base-Base interactions energy: -291.423 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.768 local terms energy: -195.953185 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -39.432 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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -339.988450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988450 (E_RNA) where: Base-Base interactions energy: -181.127 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.381 local terms energy: -158.481050 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -9.347 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -263.329814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.329814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.329814 (E_RNA) where: Base-Base interactions energy: -97.371 where: short stacking energy: -77.871 Base-Backbone interact. energy: 0.862 local terms energy: -166.821045 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -20.796 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -207.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.670357 (E_RNA) where: Base-Base interactions energy: -61.247 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.355 local terms energy: -146.068120 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: 4.013 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -215.714458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714458 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -59.691 Base-Backbone interact. energy: -0.660 local terms energy: -151.170432 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -0.664 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -186.496764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.496764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.496764 (E_RNA) where: Base-Base interactions energy: -61.151 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.564 local terms energy: -124.781406 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: 3.377 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -736.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.277676 (E_RNA) where: Base-Base interactions energy: -514.584 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.165 local terms energy: -221.528302 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -64.083 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -751.695766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.695766 (E_RNA) where: Base-Base interactions energy: -506.411 where: short stacking energy: -229.230 Base-Backbone interact. energy: -0.541 local terms energy: -244.743147 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -75.805 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -637.221650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.221650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.221650 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.471 local terms energy: -226.161291 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -55.334 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -585.877414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877414 (E_RNA) where: Base-Base interactions energy: -366.765 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.296 local terms energy: -218.816614 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -59.016 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -469.001219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.001219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.001219 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.412 local terms energy: -185.153837 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -28.288 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -354.176174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.176174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.176174 (E_RNA) where: Base-Base interactions energy: -185.160 where: short stacking energy: -123.422 Base-Backbone interact. energy: 2.959 local terms energy: -171.975058 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -29.862 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: 361 Temperature: 1.200000 Total energy: -259.434207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.434207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.434207 (E_RNA) where: Base-Base interactions energy: -114.515 where: short stacking energy: -71.975 Base-Backbone interact. energy: -1.622 local terms energy: -143.297676 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -3.304 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -201.469567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.469567 (E_RNA) where: Base-Base interactions energy: -87.981 where: short stacking energy: -75.981 Base-Backbone interact. energy: 2.121 local terms energy: -115.609188 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -1.156 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -194.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.196064 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -43.977 Base-Backbone interact. energy: 0.242 local terms energy: -145.170843 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: 5.450 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -195.575122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.575122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.575122 (E_RNA) where: Base-Base interactions energy: -55.541 where: short stacking energy: -38.087 Base-Backbone interact. energy: 0.476 local terms energy: -140.510199 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: 4.453 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -737.155333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.155333 (E_RNA) where: Base-Base interactions energy: -490.951 where: short stacking energy: -218.907 Base-Backbone interact. energy: 1.134 local terms energy: -247.338591 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -72.549 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -743.216469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.216469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.216469 (E_RNA) where: Base-Base interactions energy: -495.235 where: short stacking energy: -224.620 Base-Backbone interact. energy: 1.838 local terms energy: -249.819617 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -72.307 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -659.982309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.982309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.982309 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -207.571 Base-Backbone interact. energy: 0.246 local terms energy: -230.256956 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -63.076 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -584.359388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359388 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.224 local terms energy: -210.320736 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -53.622 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -508.585159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585159 (E_RNA) where: Base-Base interactions energy: -307.432 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.506 local terms energy: -200.646917 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -45.666 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -332.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.272218 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.588 local terms energy: -156.062202 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -18.148 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -276.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.079657 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.195 local terms energy: -149.375867 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -6.516 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -196.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.448950 (E_RNA) where: Base-Base interactions energy: -79.051 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.848 local terms energy: -116.549420 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: 0.778 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -191.348638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348638 (E_RNA) where: Base-Base interactions energy: -74.086 where: short stacking energy: -50.429 Base-Backbone interact. energy: -1.181 local terms energy: -116.081287 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: 3.313 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -195.091913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.091913 (E_RNA) where: Base-Base interactions energy: -52.657 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.261 local terms energy: -142.173903 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -6.045 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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -727.111643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.111643 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -207.464 Base-Backbone interact. energy: -0.583 local terms energy: -251.829116 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -734.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.327185 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -209.333 Base-Backbone interact. energy: 0.742 local terms energy: -243.429485 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -68.119 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -652.605498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.605498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.605498 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -193.768 Base-Backbone interact. energy: -0.860 local terms energy: -231.120941 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -57.208 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -561.958428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958428 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.141 local terms energy: -219.118965 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -59.549 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -481.580131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580131 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -147.459 Base-Backbone interact. energy: -1.269 local terms energy: -201.002812 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -39.032 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -336.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.055750 (E_RNA) where: Base-Base interactions energy: -176.620 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.922 local terms energy: -158.513734 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -15.847 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -235.599202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.599202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.599202 (E_RNA) where: Base-Base interactions energy: -112.947 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.884 local terms energy: -121.768410 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.849 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -196.142238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.142238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.142238 (E_RNA) where: Base-Base interactions energy: -74.089 where: short stacking energy: -60.524 Base-Backbone interact. energy: 0.693 local terms energy: -122.746571 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: 3.125 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -206.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.264064 (E_RNA) where: Base-Base interactions energy: -53.419 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.775 local terms energy: -152.069726 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -5.064 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -194.751684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.751684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.751684 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -51.002 Base-Backbone interact. energy: -0.373 local terms energy: -139.592140 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: 1.915 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -761.519397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.519397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.519397 (E_RNA) where: Base-Base interactions energy: -511.317 where: short stacking energy: -227.651 Base-Backbone interact. energy: -1.045 local terms energy: -249.157477 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -74.971 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: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -736.039610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.039610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039610 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -225.484 Base-Backbone interact. energy: -0.398 local terms energy: -250.583073 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -75.131 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -662.406774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.406774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.406774 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -194.256 Base-Backbone interact. energy: -0.597 local terms energy: -231.535043 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -62.475 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -563.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089032 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.221 local terms energy: -212.753678 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -59.461 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -366.064080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.064080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064080 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.854 local terms energy: -173.857751 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -22.384 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -459.419228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.419228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.419228 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -143.435 Base-Backbone interact. energy: 1.170 local terms energy: -187.576575 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -37.753 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -268.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.302772 (E_RNA) where: Base-Base interactions energy: -110.061 where: short stacking energy: -73.311 Base-Backbone interact. energy: 0.610 local terms energy: -158.852422 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -9.727 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: 364 Temperature: 1.250000 Total energy: -280.013601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.013601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013601 (E_RNA) where: Base-Base interactions energy: -118.041 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.641 local terms energy: -161.330946 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -6.468 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -227.861840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861840 (E_RNA) where: Base-Base interactions energy: -76.746 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.370 local terms energy: -150.746647 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -12.233 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -183.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499937 (E_RNA) where: Base-Base interactions energy: -71.649 where: short stacking energy: -45.693 Base-Backbone interact. energy: 2.747 local terms energy: -114.598084 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: 14.202 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -767.260939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.260939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.260939 (E_RNA) where: Base-Base interactions energy: -520.073 where: short stacking energy: -235.997 Base-Backbone interact. energy: -0.818 local terms energy: -246.369872 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -75.004 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -717.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.865765 (E_RNA) where: Base-Base interactions energy: -473.640 where: short stacking energy: -215.197 Base-Backbone interact. energy: -0.157 local terms energy: -244.068477 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -72.340 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -647.851276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.851276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.851276 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -187.130 Base-Backbone interact. energy: -0.327 local terms energy: -227.004438 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -59.405 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -555.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911098 (E_RNA) where: Base-Base interactions energy: -344.809 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.229 local terms energy: -210.873402 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.940 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -371.151363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151363 (E_RNA) where: Base-Base interactions energy: -201.311 where: short stacking energy: -106.799 Base-Backbone interact. energy: 0.128 local terms energy: -169.967680 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -20.647 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -448.066713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.066713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066713 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.895 local terms energy: -189.704819 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -31.105 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -249.501891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.501891 (E_RNA) where: Base-Base interactions energy: -97.429 where: short stacking energy: -61.666 Base-Backbone interact. energy: -0.628 local terms energy: -151.444336 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: 0.466 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -232.296869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296869 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -74.624 Base-Backbone interact. energy: 0.801 local terms energy: -121.220228 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: 4.391 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -208.021019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.021019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.021019 (E_RNA) where: Base-Base interactions energy: -84.139 where: short stacking energy: -70.544 Base-Backbone interact. energy: 0.408 local terms energy: -124.289887 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: 2.230 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -198.243120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.243120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.243120 (E_RNA) where: Base-Base interactions energy: -79.115 where: short stacking energy: -70.349 Base-Backbone interact. energy: -1.046 local terms energy: -118.081755 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -13.774 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -757.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.691083 (E_RNA) where: Base-Base interactions energy: -514.583 where: short stacking energy: -226.741 Base-Backbone interact. energy: -0.818 local terms energy: -242.290299 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -74.200 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -736.316029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.316029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.316029 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -236.276 Base-Backbone interact. energy: -1.364 local terms energy: -229.483116 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -72.129 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: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -639.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.828517 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -185.104 Base-Backbone interact. energy: -0.063 local terms energy: -237.516093 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -56.799 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -566.367235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367235 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.449 local terms energy: -209.033496 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -53.358 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -486.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562620 (E_RNA) where: Base-Base interactions energy: -275.939 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.204 local terms energy: -210.419824 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -46.439 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -371.928701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.928701 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -92.976 Base-Backbone interact. energy: -1.066 local terms energy: -165.902227 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -17.585 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -251.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088017 (E_RNA) where: Base-Base interactions energy: -107.466 where: short stacking energy: -79.360 Base-Backbone interact. energy: 1.303 local terms energy: -144.925443 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -22.022 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -232.269066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.269066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.269066 (E_RNA) where: Base-Base interactions energy: -94.410 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.081 local terms energy: -137.777657 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -6.149 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -226.605635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.605635 (E_RNA) where: Base-Base interactions energy: -90.983 where: short stacking energy: -74.635 Base-Backbone interact. energy: 1.215 local terms energy: -136.837733 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: 2.126 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -193.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.643771 (E_RNA) where: Base-Base interactions energy: -69.930 where: short stacking energy: -51.161 Base-Backbone interact. energy: -0.414 local terms energy: -123.300231 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: 1.418 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: 367 Temperature: 0.900000 Total energy: -746.993224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.993224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.993224 (E_RNA) where: Base-Base interactions energy: -509.875 where: short stacking energy: -227.711 Base-Backbone interact. energy: -1.098 local terms energy: -236.019576 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -74.617 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -739.234850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.234850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.234850 (E_RNA) where: Base-Base interactions energy: -494.522 where: short stacking energy: -220.370 Base-Backbone interact. energy: -0.228 local terms energy: -244.484878 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -76.710 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -648.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.656834 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -190.393 Base-Backbone interact. energy: 0.237 local terms energy: -223.836444 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -57.580 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364162 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.720 local terms energy: -219.624039 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -455.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.162836 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.952 local terms energy: -194.044392 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -41.342 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -342.069623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.069623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.069623 (E_RNA) where: Base-Base interactions energy: -171.810 where: short stacking energy: -101.195 Base-Backbone interact. energy: 3.094 local terms energy: -173.353465 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -28.628 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -269.425499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425499 (E_RNA) where: Base-Base interactions energy: -122.059 where: short stacking energy: -69.269 Base-Backbone interact. energy: -1.187 local terms energy: -146.178724 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -4.717 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -204.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.698646 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.566 local terms energy: -130.695209 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -1.914 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -187.247882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.247882 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.934 local terms energy: -133.257454 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -189.589709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589709 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -61.662 Base-Backbone interact. energy: 3.010 local terms energy: -130.543833 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -5.872 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -756.412793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.412793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.412793 (E_RNA) where: Base-Base interactions energy: -510.040 where: short stacking energy: -234.596 Base-Backbone interact. energy: -1.135 local terms energy: -245.237694 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -77.803 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -739.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.885116 (E_RNA) where: Base-Base interactions energy: -494.831 where: short stacking energy: -222.135 Base-Backbone interact. energy: -1.143 local terms energy: -243.911431 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -73.398 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -643.370034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.370034 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -191.094 Base-Backbone interact. energy: 0.794 local terms energy: -235.342158 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -60.712 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -566.188332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188332 (E_RNA) where: Base-Base interactions energy: -343.854 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.187 local terms energy: -222.146900 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -53.524 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -455.212715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.212715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.212715 (E_RNA) where: Base-Base interactions energy: -275.268 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.628 local terms energy: -179.316455 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -28.527 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -364.207753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.207753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.207753 (E_RNA) where: Base-Base interactions energy: -189.618 where: short stacking energy: -106.828 Base-Backbone interact. energy: -0.697 local terms energy: -173.893074 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -233.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893125 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.717 local terms energy: -155.645972 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -11.433 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -248.232948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.232948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.232948 (E_RNA) where: Base-Base interactions energy: -111.228 where: short stacking energy: -47.323 Base-Backbone interact. energy: -1.794 local terms energy: -135.211663 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: 7.572 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -201.372367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.372367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.372367 (E_RNA) where: Base-Base interactions energy: -52.389 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.576 local terms energy: -148.407726 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: 5.544 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -187.079123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.079123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.079123 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.942 local terms energy: -106.342912 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -0.074 tors. eta vs tors. theta energy: 4.896 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -741.384684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.384684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.384684 (E_RNA) where: Base-Base interactions energy: -498.454 where: short stacking energy: -224.883 Base-Backbone interact. energy: 0.786 local terms energy: -243.716647 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -67.148 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -728.643350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.643350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.643350 (E_RNA) where: Base-Base interactions energy: -499.038 where: short stacking energy: -224.796 Base-Backbone interact. energy: -0.505 local terms energy: -229.099744 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -76.099 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -643.369502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.369502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.369502 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -209.909 Base-Backbone interact. energy: -0.253 local terms energy: -234.447858 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -71.679 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -577.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738186 (E_RNA) where: Base-Base interactions energy: -363.856 where: short stacking energy: -194.735 Base-Backbone interact. energy: -0.033 local terms energy: -213.849197 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -62.326 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -503.842635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842635 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -157.532 Base-Backbone interact. energy: 1.057 local terms energy: -214.430898 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -44.048 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -356.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968239 (E_RNA) where: Base-Base interactions energy: -201.076 where: short stacking energy: -92.161 Base-Backbone interact. energy: 1.224 local terms energy: -157.116048 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -15.504 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -235.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.809885 (E_RNA) where: Base-Base interactions energy: -104.063 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.753 local terms energy: -130.994142 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: 3.505 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -214.952385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.952385 (E_RNA) where: Base-Base interactions energy: -79.910 where: short stacking energy: -54.367 Base-Backbone interact. energy: -1.087 local terms energy: -133.955569 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: 1.178 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -206.141911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141911 (E_RNA) where: Base-Base interactions energy: -63.229 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.669 local terms energy: -142.243960 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -3.804 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -186.355684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.355684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.355684 (E_RNA) where: Base-Base interactions energy: -47.000 where: short stacking energy: -38.121 Base-Backbone interact. energy: -1.277 local terms energy: -138.078996 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -28.138 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -749.139861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.139861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.139861 (E_RNA) where: Base-Base interactions energy: -497.743 where: short stacking energy: -223.322 Base-Backbone interact. energy: -0.584 local terms energy: -250.812609 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -72.868 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -735.653269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.653269 (E_RNA) where: Base-Base interactions energy: -494.260 where: short stacking energy: -220.596 Base-Backbone interact. energy: -0.214 local terms energy: -241.179371 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -72.324 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -646.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785193 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -219.635 Base-Backbone interact. energy: -0.046 local terms energy: -229.616049 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -63.592 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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -568.456367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456367 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -183.327 Base-Backbone interact. energy: 0.218 local terms energy: -213.233451 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -56.248 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -487.776547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776547 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -146.526 Base-Backbone interact. energy: 1.296 local terms energy: -216.299751 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -46.740 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -376.665088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.665088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665088 (E_RNA) where: Base-Base interactions energy: -209.572 where: short stacking energy: -114.952 Base-Backbone interact. energy: 0.658 local terms energy: -167.750207 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -25.231 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -235.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940480 (E_RNA) where: Base-Base interactions energy: -70.253 where: short stacking energy: -66.850 Base-Backbone interact. energy: 1.209 local terms energy: -166.896095 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -14.878 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -215.611666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611666 (E_RNA) where: Base-Base interactions energy: -76.841 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.722 local terms energy: -138.048835 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: 9.888 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -204.540141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.540141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.540141 (E_RNA) where: Base-Base interactions energy: -64.187 where: short stacking energy: -50.108 Base-Backbone interact. energy: 0.195 local terms energy: -140.548351 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: 2.075 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -190.467510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.467510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.467510 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.206 local terms energy: -121.282125 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -4.870 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -758.522541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.522541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.522541 (E_RNA) where: Base-Base interactions energy: -513.648 where: short stacking energy: -229.768 Base-Backbone interact. energy: -0.504 local terms energy: -244.370336 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -75.618 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -731.740782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.740782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.740782 (E_RNA) where: Base-Base interactions energy: -490.784 where: short stacking energy: -214.799 Base-Backbone interact. energy: 1.798 local terms energy: -242.754380 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -68.108 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -647.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.167217 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.185 local terms energy: -227.907361 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -61.276 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -587.129685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129685 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -185.481 Base-Backbone interact. energy: -0.118 local terms energy: -228.506292 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -67.112 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -484.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.344700 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.719 local terms energy: -187.548265 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -35.864 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -377.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.850595 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -96.979 Base-Backbone interact. energy: 2.005 local terms energy: -176.648044 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -18.331 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -219.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670147 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -62.201 Base-Backbone interact. energy: -0.454 local terms energy: -151.766151 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: 3.587 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -210.766016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.766016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.766016 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -65.323 Base-Backbone interact. energy: 0.353 local terms energy: -141.732477 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -11.031 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -196.959101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.959101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.959101 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -47.571 Base-Backbone interact. energy: -1.823 local terms energy: -135.360087 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: 7.861 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -183.993600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.993600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.993600 (E_RNA) where: Base-Base interactions energy: -66.191 where: short stacking energy: -47.634 Base-Backbone interact. energy: 0.988 local terms energy: -118.791031 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 6.494 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -731.391404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.391404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391404 (E_RNA) where: Base-Base interactions energy: -498.942 where: short stacking energy: -214.374 Base-Backbone interact. energy: -2.247 local terms energy: -230.202296 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -60.707 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -727.984587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.984587 (E_RNA) where: Base-Base interactions energy: -502.572 where: short stacking energy: -221.218 Base-Backbone interact. energy: -0.966 local terms energy: -224.446707 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -79.185 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -626.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.671468 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -187.841 Base-Backbone interact. energy: -0.417 local terms energy: -215.093528 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -53.197 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -562.864790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864790 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.296 local terms energy: -222.391889 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -56.911 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -495.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522548 (E_RNA) where: Base-Base interactions energy: -302.115 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.561 local terms energy: -192.846393 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -37.283 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -426.349804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349804 (E_RNA) where: Base-Base interactions energy: -249.739 where: short stacking energy: -122.769 Base-Backbone interact. energy: -1.327 local terms energy: -175.283310 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -38.378 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -252.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.236013 (E_RNA) where: Base-Base interactions energy: -110.109 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.590 local terms energy: -141.537303 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -14.635 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -223.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409168 (E_RNA) where: Base-Base interactions energy: -82.355 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.835 local terms energy: -140.219662 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -6.284 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -191.550843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.550843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.550843 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.466 local terms energy: -141.439780 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: 5.852 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -182.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.137562 (E_RNA) where: Base-Base interactions energy: -52.532 where: short stacking energy: -43.350 Base-Backbone interact. energy: 0.787 local terms energy: -130.393079 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: 3.029 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -728.980701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.980701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.980701 (E_RNA) where: Base-Base interactions energy: -489.552 where: short stacking energy: -220.746 Base-Backbone interact. energy: -0.486 local terms energy: -238.942390 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -65.825 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -725.787619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.787619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.787619 (E_RNA) where: Base-Base interactions energy: -484.834 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.633 local terms energy: -240.320501 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -70.776 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: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -611.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135206 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -189.221 Base-Backbone interact. energy: -0.128 local terms energy: -230.004932 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -62.015 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -554.713564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713564 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.454 local terms energy: -208.601050 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.873 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -509.855619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855619 (E_RNA) where: Base-Base interactions energy: -303.091 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.763 local terms energy: -206.001596 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -51.310 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -407.464237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464237 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.479 local terms energy: -173.916890 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -27.320 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -253.126186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.126186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.126186 (E_RNA) where: Base-Base interactions energy: -111.310 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.334 local terms energy: -141.482645 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -3.675 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -244.247752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.247752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.247752 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -73.890 Base-Backbone interact. energy: 0.434 local terms energy: -148.206410 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -10.368 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -201.990480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.990480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.990480 (E_RNA) where: Base-Base interactions energy: -65.866 where: short stacking energy: -37.984 Base-Backbone interact. energy: 0.424 local terms energy: -136.548613 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -20.052 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -185.133973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.133973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133973 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.638 local terms energy: -129.575854 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 5.589 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -763.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.391080 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -208.604 Base-Backbone interact. energy: -1.079 local terms energy: -246.724482 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -67.199 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -748.466612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.466612 (E_RNA) where: Base-Base interactions energy: -499.917 where: short stacking energy: -223.412 Base-Backbone interact. energy: -0.553 local terms energy: -247.996863 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -72.568 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -602.399308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399308 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -194.053 Base-Backbone interact. energy: 0.357 local terms energy: -221.489593 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -61.484 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664929 (E_RNA) where: Base-Base interactions energy: -349.007 where: short stacking energy: -189.011 Base-Backbone interact. energy: -1.322 local terms energy: -238.335660 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -65.109 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -516.457036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457036 (E_RNA) where: Base-Base interactions energy: -330.338 where: short stacking energy: -158.163 Base-Backbone interact. energy: 0.815 local terms energy: -186.933146 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.490 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -385.123080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.123080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.123080 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -94.801 Base-Backbone interact. energy: -1.292 local terms energy: -176.633576 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -26.560 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -227.133590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.133590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.133590 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.474 local terms energy: -146.061447 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -1.023 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -231.275753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.275753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.275753 (E_RNA) where: Base-Base interactions energy: -71.962 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.254 local terms energy: -159.059945 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -3.890 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -207.902449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902449 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -59.901 Base-Backbone interact. energy: -1.786 local terms energy: -134.746843 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -3.093 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -178.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470131 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -49.434 Base-Backbone interact. energy: -1.513 local terms energy: -128.037619 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 0.232 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -774.046504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.046504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.046504 (E_RNA) where: Base-Base interactions energy: -513.982 where: short stacking energy: -242.314 Base-Backbone interact. energy: -0.653 local terms energy: -259.411530 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -76.827 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: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -751.104605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.104605 (E_RNA) where: Base-Base interactions energy: -506.020 where: short stacking energy: -220.005 Base-Backbone interact. energy: 0.224 local terms energy: -245.308053 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -69.266 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -622.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.361835 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -194.910 Base-Backbone interact. energy: -0.360 local terms energy: -219.255834 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -56.106 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.247716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247716 (E_RNA) where: Base-Base interactions energy: -353.349 where: short stacking energy: -176.852 Base-Backbone interact. energy: -1.005 local terms energy: -216.894529 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -56.929 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -500.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589435 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.802 local terms energy: -190.203898 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -41.560 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -372.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.178768 (E_RNA) where: Base-Base interactions energy: -201.459 where: short stacking energy: -105.919 Base-Backbone interact. energy: -1.035 local terms energy: -169.684109 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -15.386 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -233.599245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599245 (E_RNA) where: Base-Base interactions energy: -96.089 where: short stacking energy: -62.317 Base-Backbone interact. energy: -1.587 local terms energy: -135.923564 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -2.475 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -229.177664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.177664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177664 (E_RNA) where: Base-Base interactions energy: -103.145 where: short stacking energy: -79.114 Base-Backbone interact. energy: -2.379 local terms energy: -123.654030 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -7.924 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -190.056581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.056581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.056581 (E_RNA) where: Base-Base interactions energy: -58.748 where: short stacking energy: -52.267 Base-Backbone interact. energy: 4.454 local terms energy: -135.762271 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -2.649 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -206.160057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.160057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.160057 (E_RNA) where: Base-Base interactions energy: -73.957 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.341 local terms energy: -131.861483 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: 7.453 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: 376 Temperature: 0.900000 Total energy: -760.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.719986 (E_RNA) where: Base-Base interactions energy: -497.921 where: short stacking energy: -225.844 Base-Backbone interact. energy: -0.271 local terms energy: -262.527525 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -78.163 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -721.402642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.402642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.402642 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -212.460 Base-Backbone interact. energy: -0.876 local terms energy: -240.759352 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -68.664 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.916991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916991 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -195.046 Base-Backbone interact. energy: -0.963 local terms energy: -222.230843 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -63.862 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -599.824183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824183 (E_RNA) where: Base-Base interactions energy: -391.634 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.234 local terms energy: -207.955880 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -67.139 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -393.706470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.706470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.706470 (E_RNA) where: Base-Base interactions energy: -204.082 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.299 local terms energy: -189.325000 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -32.813 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -428.094410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.094410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.094410 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -113.718 Base-Backbone interact. energy: -1.167 local terms energy: -160.174776 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -22.555 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -229.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.385280 (E_RNA) where: Base-Base interactions energy: -81.227 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.165 local terms energy: -147.992668 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -8.019 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -239.380592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.380592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.380592 (E_RNA) where: Base-Base interactions energy: -99.639 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.878 local terms energy: -138.864049 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -7.915 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -191.446206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.446206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.446206 (E_RNA) where: Base-Base interactions energy: -62.786 where: short stacking energy: -55.308 Base-Backbone interact. energy: -1.192 local terms energy: -127.467745 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -3.594 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -178.025254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.025254 (E_RNA) where: Base-Base interactions energy: -51.442 where: short stacking energy: -33.574 Base-Backbone interact. energy: -0.480 local terms energy: -126.103507 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 5.355 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -762.297665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.297665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.297665 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -232.511 Base-Backbone interact. energy: -0.405 local terms energy: -258.091474 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -77.579 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -740.359489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.359489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359489 (E_RNA) where: Base-Base interactions energy: -489.172 where: short stacking energy: -218.893 Base-Backbone interact. energy: -0.645 local terms energy: -250.543162 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -76.240 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -556.399103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399103 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -172.029 Base-Backbone interact. energy: 0.617 local terms energy: -212.134316 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -44.302 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -572.192048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192048 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.095 local terms energy: -209.646142 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -48.785 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -446.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.932640 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.748 local terms energy: -185.614347 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -38.334 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -423.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.512092 (E_RNA) where: Base-Base interactions energy: -250.229 where: short stacking energy: -128.632 Base-Backbone interact. energy: 0.801 local terms energy: -174.084435 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -32.163 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -231.196750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.196750 (E_RNA) where: Base-Base interactions energy: -86.389 where: short stacking energy: -70.738 Base-Backbone interact. energy: 1.245 local terms energy: -146.052361 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -6.688 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -215.952460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952460 (E_RNA) where: Base-Base interactions energy: -76.097 where: short stacking energy: -64.812 Base-Backbone interact. energy: 0.836 local terms energy: -140.691088 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -12.529 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -185.223812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.223812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223812 (E_RNA) where: Base-Base interactions energy: -64.997 where: short stacking energy: -45.176 Base-Backbone interact. energy: -1.017 local terms energy: -119.209691 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: 11.254 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -188.548494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548494 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -54.602 Base-Backbone interact. energy: 0.866 local terms energy: -131.851899 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -5.134 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -755.952398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.952398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.952398 (E_RNA) where: Base-Base interactions energy: -496.176 where: short stacking energy: -216.910 Base-Backbone interact. energy: -0.314 local terms energy: -259.462259 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -76.638 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -743.780343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.780343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.780343 (E_RNA) where: Base-Base interactions energy: -502.894 where: short stacking energy: -229.162 Base-Backbone interact. energy: 0.236 local terms energy: -241.122345 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -71.726 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.200203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200203 (E_RNA) where: Base-Base interactions energy: -369.307 where: short stacking energy: -177.815 Base-Backbone interact. energy: -0.164 local terms energy: -228.728929 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -57.795 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -542.097597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097597 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.320 local terms energy: -190.040576 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.192 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: 378 Temperature: 1.100000 Total energy: -450.775409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.775409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775409 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.843 local terms energy: -185.263895 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.750 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: 378 Temperature: 1.150000 Total energy: -437.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.690993 (E_RNA) where: Base-Base interactions energy: -253.147 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.240 local terms energy: -184.303132 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -32.884 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -225.754428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.754428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.754428 (E_RNA) where: Base-Base interactions energy: -72.220 where: short stacking energy: -68.218 Base-Backbone interact. energy: -1.793 local terms energy: -151.741398 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -6.714 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -206.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038268 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -59.763 Base-Backbone interact. energy: 0.259 local terms energy: -139.431668 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -3.613 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -214.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.483730 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.851 local terms energy: -137.383576 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -0.359 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -179.596665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.596665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596665 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.814 local terms energy: -130.422130 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: 7.978 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -761.157788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.157788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.157788 (E_RNA) where: Base-Base interactions energy: -500.247 where: short stacking energy: -225.860 Base-Backbone interact. energy: -0.716 local terms energy: -260.195417 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -77.212 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -737.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.932991 (E_RNA) where: Base-Base interactions energy: -502.044 where: short stacking energy: -221.640 Base-Backbone interact. energy: -0.743 local terms energy: -235.145655 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -72.890 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -617.567792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.567792 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -187.928 Base-Backbone interact. energy: -0.802 local terms energy: -240.550653 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -62.109 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -556.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843022 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.450 local terms energy: -201.536959 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -52.875 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: 379 Temperature: 1.100000 Total energy: -425.225273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.225273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.225273 (E_RNA) where: Base-Base interactions energy: -235.198 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.829 local terms energy: -189.198764 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -34.982 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -490.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.019996 (E_RNA) where: Base-Base interactions energy: -307.626 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.605 local terms energy: -181.788939 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -44.496 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -236.994233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994233 (E_RNA) where: Base-Base interactions energy: -82.956 where: short stacking energy: -70.477 Base-Backbone interact. energy: 1.682 local terms energy: -155.720536 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -4.286 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -210.449758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.449758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.449758 (E_RNA) where: Base-Base interactions energy: -76.890 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.843 local terms energy: -132.716857 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 8.914 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -191.269798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.269798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.269798 (E_RNA) where: Base-Base interactions energy: -60.139 where: short stacking energy: -49.089 Base-Backbone interact. energy: -0.314 local terms energy: -130.815985 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: 5.301 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -190.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.301267 (E_RNA) where: Base-Base interactions energy: -60.800 where: short stacking energy: -56.252 Base-Backbone interact. energy: -1.391 local terms energy: -128.110526 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -3.552 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -756.950101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.950101 (E_RNA) where: Base-Base interactions energy: -501.902 where: short stacking energy: -243.352 Base-Backbone interact. energy: 2.394 local terms energy: -257.442456 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -75.542 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -718.137220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.137220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.137220 (E_RNA) where: Base-Base interactions energy: -480.869 where: short stacking energy: -213.568 Base-Backbone interact. energy: -0.664 local terms energy: -236.604215 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -66.976 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -615.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169028 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -198.454 Base-Backbone interact. energy: 1.192 local terms energy: -235.473161 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -64.214 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -547.041342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041342 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -163.016 Base-Backbone interact. energy: 0.611 local terms energy: -205.124258 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -49.193 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -484.838845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838845 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.065 local terms energy: -198.236896 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -41.281 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: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -400.555768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.555768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.555768 (E_RNA) where: Base-Base interactions energy: -219.244 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.520 local terms energy: -179.791707 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -28.806 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -244.216083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.216083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.216083 (E_RNA) where: Base-Base interactions energy: -97.260 where: short stacking energy: -66.177 Base-Backbone interact. energy: -1.035 local terms energy: -145.920527 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -9.495 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -215.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.318596 (E_RNA) where: Base-Base interactions energy: -77.040 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.243 local terms energy: -138.035737 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -10.661 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -191.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459668 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -53.852 Base-Backbone interact. energy: 0.646 local terms energy: -132.775461 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: 4.830 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -187.026783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.026783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.026783 (E_RNA) where: Base-Base interactions energy: -50.663 where: short stacking energy: -42.313 Base-Backbone interact. energy: 0.689 local terms energy: -137.053028 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: 12.090 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -747.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774857 (E_RNA) where: Base-Base interactions energy: -492.061 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.595 local terms energy: -255.119689 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -71.723 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -743.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.300763 (E_RNA) where: Base-Base interactions energy: -497.183 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.703 local terms energy: -245.414012 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -75.313 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -611.660409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.660409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660409 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -201.107 Base-Backbone interact. energy: 0.086 local terms energy: -232.486419 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -60.683 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -540.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362619 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.895 local terms energy: -213.382462 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -43.302 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -489.710871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.710871 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -156.774 Base-Backbone interact. energy: 1.092 local terms energy: -182.780285 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -34.644 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -317.316158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316158 (E_RNA) where: Base-Base interactions energy: -171.519 where: short stacking energy: -88.828 Base-Backbone interact. energy: -1.585 local terms energy: -144.212942 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -21.229 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -224.718088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.718088 (E_RNA) where: Base-Base interactions energy: -75.563 where: short stacking energy: -55.160 Base-Backbone interact. energy: 0.468 local terms energy: -149.622429 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -10.465 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -250.094810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.094810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.094810 (E_RNA) where: Base-Base interactions energy: -99.180 where: short stacking energy: -77.837 Base-Backbone interact. energy: 0.685 local terms energy: -151.599191 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -14.239 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -197.520842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.520842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.520842 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.880 local terms energy: -127.783543 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: 1.269 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -184.801478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801478 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.590 local terms energy: -123.434297 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: 0.176 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -769.752934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.752934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.752934 (E_RNA) where: Base-Base interactions energy: -518.574 where: short stacking energy: -239.957 Base-Backbone interact. energy: -0.911 local terms energy: -250.267867 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -75.554 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -732.823516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.823516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.823516 (E_RNA) where: Base-Base interactions energy: -492.720 where: short stacking energy: -229.311 Base-Backbone interact. energy: -1.335 local terms energy: -238.768571 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -74.708 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -611.451196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451196 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -192.846 Base-Backbone interact. energy: -0.153 local terms energy: -229.619202 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -61.597 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: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -551.717983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717983 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -187.280 Base-Backbone interact. energy: 2.210 local terms energy: -217.224904 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -55.938 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -500.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.490171 (E_RNA) where: Base-Base interactions energy: -300.170 where: short stacking energy: -153.942 Base-Backbone interact. energy: -1.652 local terms energy: -198.667794 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -344.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.630633 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.861 local terms energy: -173.339153 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -17.628 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -267.264302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.264302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.264302 (E_RNA) where: Base-Base interactions energy: -108.204 where: short stacking energy: -81.307 Base-Backbone interact. energy: 0.179 local terms energy: -159.238592 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -14.256 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -205.980030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.980030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.980030 (E_RNA) where: Base-Base interactions energy: -74.990 where: short stacking energy: -56.101 Base-Backbone interact. energy: -1.028 local terms energy: -129.962489 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: 4.487 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -197.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255125 (E_RNA) where: Base-Base interactions energy: -65.277 where: short stacking energy: -34.492 Base-Backbone interact. energy: -1.191 local terms energy: -130.786322 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: 14.202 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -197.658946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.658946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.658946 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -48.999 Base-Backbone interact. energy: 0.507 local terms energy: -145.069489 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: 4.946 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -776.199581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.199581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.199581 (E_RNA) where: Base-Base interactions energy: -511.062 where: short stacking energy: -235.829 Base-Backbone interact. energy: -0.534 local terms energy: -264.603304 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -76.588 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -737.810795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.810795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.810795 (E_RNA) where: Base-Base interactions energy: -492.658 where: short stacking energy: -224.935 Base-Backbone interact. energy: -1.083 local terms energy: -244.069972 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -75.346 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -626.781527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.781527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.781527 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -208.439 Base-Backbone interact. energy: -0.066 local terms energy: -241.366101 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -63.618 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -542.531564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531564 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -187.257 Base-Backbone interact. energy: -0.482 local terms energy: -198.812418 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.789 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -476.733504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.733504 (E_RNA) where: Base-Base interactions energy: -278.130 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.556 local terms energy: -199.159319 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -41.351 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -320.388162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.388162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.388162 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.460 local terms energy: -161.309187 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -26.504 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -242.263781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263781 (E_RNA) where: Base-Base interactions energy: -86.572 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.663 local terms energy: -155.029106 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -11.282 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -201.488679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.488679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.488679 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -60.833 Base-Backbone interact. energy: 2.715 local terms energy: -130.214354 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: 1.059 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -204.546385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.546385 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -53.917 Base-Backbone interact. energy: 1.541 local terms energy: -142.056360 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -5.806 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -178.146783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.146783 (E_RNA) where: Base-Base interactions energy: -77.004 where: short stacking energy: -52.297 Base-Backbone interact. energy: 2.688 local terms energy: -103.831227 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: 9.209 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -748.063398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.063398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.063398 (E_RNA) where: Base-Base interactions energy: -496.408 where: short stacking energy: -225.844 Base-Backbone interact. energy: -0.527 local terms energy: -251.129219 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -75.470 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -728.153126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.153126 (E_RNA) where: Base-Base interactions energy: -483.334 where: short stacking energy: -202.816 Base-Backbone interact. energy: -0.347 local terms energy: -244.472295 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -69.848 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.414705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414705 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -174.034 Base-Backbone interact. energy: 0.295 local terms energy: -215.224857 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -53.424 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -544.263486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.263486 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.139 local terms energy: -210.393353 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.775 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -476.831331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.831331 (E_RNA) where: Base-Base interactions energy: -287.684 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.144 local terms energy: -189.003690 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -36.718 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -345.110762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.110762 (E_RNA) where: Base-Base interactions energy: -171.592 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.967 local terms energy: -172.552243 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -18.825 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -227.940245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.940245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.940245 (E_RNA) where: Base-Base interactions energy: -78.028 where: short stacking energy: -60.312 Base-Backbone interact. energy: 0.485 local terms energy: -150.397546 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -1.575 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: 384 Temperature: 1.250000 Total energy: -226.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.510940 (E_RNA) where: Base-Base interactions energy: -79.632 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.443 local terms energy: -146.435281 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -21.726 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -188.619029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.619029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.619029 (E_RNA) where: Base-Base interactions energy: -59.991 where: short stacking energy: -49.629 Base-Backbone interact. energy: -1.433 local terms energy: -127.195287 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: 8.337 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -184.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.634671 (E_RNA) where: Base-Base interactions energy: -55.911 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.526 local terms energy: -128.198009 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: 12.982 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -762.304548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.304548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.304548 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -232.129 Base-Backbone interact. energy: 1.722 local terms energy: -248.729501 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -71.730 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -742.321302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.321302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.321302 (E_RNA) where: Base-Base interactions energy: -503.757 where: short stacking energy: -230.780 Base-Backbone interact. energy: -1.461 local terms energy: -237.103802 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -69.793 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -600.332912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332912 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.175 local terms energy: -215.263128 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -52.707 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -498.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483539 (E_RNA) where: Base-Base interactions energy: -299.708 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.687 local terms energy: -198.088987 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -41.807 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -533.838734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.838734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.838734 (E_RNA) where: Base-Base interactions energy: -322.041 where: short stacking energy: -162.927 Base-Backbone interact. energy: 1.362 local terms energy: -213.158837 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -51.944 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: 385 Temperature: 1.150000 Total energy: -254.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107036 (E_RNA) where: Base-Base interactions energy: -106.088 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.370 local terms energy: -147.648912 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -7.155 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -309.479686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.479686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.479686 (E_RNA) where: Base-Base interactions energy: -152.184 where: short stacking energy: -74.244 Base-Backbone interact. energy: -1.336 local terms energy: -155.960118 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -5.986 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -225.219946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219946 (E_RNA) where: Base-Base interactions energy: -81.597 where: short stacking energy: -73.719 Base-Backbone interact. energy: 0.065 local terms energy: -143.688604 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -2.409 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -188.302318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.302318 (E_RNA) where: Base-Base interactions energy: -77.810 where: short stacking energy: -65.761 Base-Backbone interact. energy: 0.090 local terms energy: -110.582136 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: 2.751 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -186.118287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.118287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.118287 (E_RNA) where: Base-Base interactions energy: -75.966 where: short stacking energy: -47.267 Base-Backbone interact. energy: -1.205 local terms energy: -108.947120 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: 11.734 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -745.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.960947 (E_RNA) where: Base-Base interactions energy: -499.451 where: short stacking energy: -217.438 Base-Backbone interact. energy: -0.355 local terms energy: -246.154994 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -68.428 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -738.379351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.379351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.379351 (E_RNA) where: Base-Base interactions energy: -498.847 where: short stacking energy: -222.111 Base-Backbone interact. energy: -0.749 local terms energy: -238.783260 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -73.080 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -604.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832491 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.264 local terms energy: -218.758680 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -62.794 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -550.787479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787479 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.482 local terms energy: -198.620624 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -43.511 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -538.611919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611919 (E_RNA) where: Base-Base interactions energy: -344.746 where: short stacking energy: -170.940 Base-Backbone interact. energy: 0.401 local terms energy: -194.267636 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -49.139 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -258.271925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271925 (E_RNA) where: Base-Base interactions energy: -112.883 where: short stacking energy: -58.985 Base-Backbone interact. energy: -0.357 local terms energy: -145.032522 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: 5.637 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -286.376375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.376375 (E_RNA) where: Base-Base interactions energy: -129.567 where: short stacking energy: -83.730 Base-Backbone interact. energy: -1.614 local terms energy: -155.195822 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -7.031 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: 386 Temperature: 1.250000 Total energy: -207.980719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.980719 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -50.874 Base-Backbone interact. energy: -1.308 local terms energy: -149.010681 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -186.740177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.740177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.740177 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -55.939 Base-Backbone interact. energy: 3.378 local terms energy: -130.667449 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: 3.486 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -197.082536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.082536 (E_RNA) where: Base-Base interactions energy: -68.090 where: short stacking energy: -59.505 Base-Backbone interact. energy: 1.096 local terms energy: -130.089447 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -17.458 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -761.061208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.061208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.061208 (E_RNA) where: Base-Base interactions energy: -507.438 where: short stacking energy: -222.865 Base-Backbone interact. energy: -0.504 local terms energy: -253.118871 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -74.509 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -736.501076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.501076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.501076 (E_RNA) where: Base-Base interactions energy: -506.783 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.534 local terms energy: -229.184052 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -67.332 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -629.927846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.927846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927846 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.009 local terms energy: -228.874226 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -69.961 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -571.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899849 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -192.318 Base-Backbone interact. energy: -0.306 local terms energy: -226.349022 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -60.132 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -530.191076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191076 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.153 local terms energy: -216.256110 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -45.700 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -305.623087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.623087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.623087 (E_RNA) where: Base-Base interactions energy: -159.450 where: short stacking energy: -89.739 Base-Backbone interact. energy: 0.125 local terms energy: -146.297612 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -4.104 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -252.968431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.968431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.968431 (E_RNA) where: Base-Base interactions energy: -93.268 where: short stacking energy: -83.778 Base-Backbone interact. energy: 1.836 local terms energy: -161.537265 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -18.898 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -208.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.534301 (E_RNA) where: Base-Base interactions energy: -68.008 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.276 local terms energy: -140.250304 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -0.002 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -210.745775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.745775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.745775 (E_RNA) where: Base-Base interactions energy: -87.249 where: short stacking energy: -67.430 Base-Backbone interact. energy: 1.017 local terms energy: -124.513746 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -5.860 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -181.609646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.609646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.609646 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -47.562 Base-Backbone interact. energy: 1.241 local terms energy: -117.421566 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: 5.284 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -760.374289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.374289 (E_RNA) where: Base-Base interactions energy: -500.790 where: short stacking energy: -225.265 Base-Backbone interact. energy: -0.691 local terms energy: -258.893702 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -78.283 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -741.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.993164 (E_RNA) where: Base-Base interactions energy: -500.425 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.916 local terms energy: -240.652727 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -70.211 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -628.310713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.310713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.310713 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.064 local terms energy: -227.951815 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -62.619 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -555.126404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126404 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -178.329 Base-Backbone interact. energy: -0.192 local terms energy: -214.416821 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -61.905 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -534.988685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988685 (E_RNA) where: Base-Base interactions energy: -336.883 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.845 local terms energy: -197.260301 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -44.877 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -323.177210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.177210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.177210 (E_RNA) where: Base-Base interactions energy: -158.464 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.960 local terms energy: -163.752759 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -15.866 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -222.346048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.346048 (E_RNA) where: Base-Base interactions energy: -82.914 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.630 local terms energy: -138.802155 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -21.037 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -236.372726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.372726 (E_RNA) where: Base-Base interactions energy: -109.505 where: short stacking energy: -65.011 Base-Backbone interact. energy: -0.137 local terms energy: -126.730522 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: 8.476 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -209.116665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116665 (E_RNA) where: Base-Base interactions energy: -80.891 where: short stacking energy: -54.419 Base-Backbone interact. energy: -0.367 local terms energy: -127.858637 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: 9.396 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -175.137005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.137005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.137005 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -33.577 Base-Backbone interact. energy: 0.648 local terms energy: -127.077709 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: 6.109 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -757.038461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.038461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.038461 (E_RNA) where: Base-Base interactions energy: -522.812 where: short stacking energy: -221.881 Base-Backbone interact. energy: -1.527 local terms energy: -232.699593 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -67.177 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -769.218039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.218039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.218039 (E_RNA) where: Base-Base interactions energy: -513.951 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.323 local terms energy: -254.944620 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -76.311 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -613.798135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798135 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -186.720 Base-Backbone interact. energy: 1.237 local terms energy: -221.548846 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -60.843 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -540.550174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.550174 (E_RNA) where: Base-Base interactions energy: -334.081 where: short stacking energy: -164.584 Base-Backbone interact. energy: -1.340 local terms energy: -205.129123 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -41.869 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -529.669521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.669521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669521 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.369 local terms energy: -195.481390 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -53.700 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -324.566634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.566634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566634 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -96.591 Base-Backbone interact. energy: 0.162 local terms energy: -147.866107 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -10.228 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -209.714618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714618 (E_RNA) where: Base-Base interactions energy: -70.809 where: short stacking energy: -43.205 Base-Backbone interact. energy: 2.435 local terms energy: -141.340043 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: 8.336 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -214.584334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584334 (E_RNA) where: Base-Base interactions energy: -82.968 where: short stacking energy: -54.844 Base-Backbone interact. energy: -1.982 local terms energy: -129.634969 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: 0.275 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -210.621510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.621510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.621510 (E_RNA) where: Base-Base interactions energy: -75.832 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.210 local terms energy: -134.579495 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -18.638 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -171.635257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.635257 (E_RNA) where: Base-Base interactions energy: -51.097 where: short stacking energy: -41.357 Base-Backbone interact. energy: 0.093 local terms energy: -120.630534 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 4.723 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -769.690463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.690463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.690463 (E_RNA) where: Base-Base interactions energy: -516.098 where: short stacking energy: -246.539 Base-Backbone interact. energy: -1.051 local terms energy: -252.541626 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -77.233 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -730.299158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.299158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.299158 (E_RNA) where: Base-Base interactions energy: -486.999 where: short stacking energy: -220.099 Base-Backbone interact. energy: -1.484 local terms energy: -241.816312 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -68.019 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -605.747913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747913 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.523 local terms energy: -227.144221 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -53.954 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -576.016851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016851 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -183.830 Base-Backbone interact. energy: -0.191 local terms energy: -207.877660 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -59.459 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -560.575088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575088 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.030 local terms energy: -218.986955 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -71.242 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -327.438549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.438549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438549 (E_RNA) where: Base-Base interactions energy: -165.735 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.790 local terms energy: -160.912757 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -15.972 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -275.770311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.770311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.770311 (E_RNA) where: Base-Base interactions energy: -126.920 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.437 local terms energy: -148.412576 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -5.816 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -208.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.260813 (E_RNA) where: Base-Base interactions energy: -63.915 where: short stacking energy: -54.396 Base-Backbone interact. energy: -1.214 local terms energy: -143.132075 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -6.202 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -207.466855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.466855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.466855 (E_RNA) where: Base-Base interactions energy: -76.698 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.246 local terms energy: -130.523334 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -3.251 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -187.410124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.410124 (E_RNA) where: Base-Base interactions energy: -53.741 where: short stacking energy: -43.243 Base-Backbone interact. energy: -1.773 local terms energy: -131.896727 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: 4.395 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -761.660889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.660889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.660889 (E_RNA) where: Base-Base interactions energy: -518.960 where: short stacking energy: -227.621 Base-Backbone interact. energy: -1.502 local terms energy: -241.199462 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -73.934 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -735.558810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.558810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.558810 (E_RNA) where: Base-Base interactions energy: -500.679 where: short stacking energy: -222.352 Base-Backbone interact. energy: -0.039 local terms energy: -234.840516 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -71.462 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -607.083626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.083626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083626 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -193.885 Base-Backbone interact. energy: 0.167 local terms energy: -210.783885 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -53.233 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -546.482104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482104 (E_RNA) where: Base-Base interactions energy: -336.803 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.162 local terms energy: -209.517134 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -59.948 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -554.053627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.053627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053627 (E_RNA) where: Base-Base interactions energy: -358.582 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.780 local terms energy: -194.691671 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -47.225 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -316.479420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.479420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.479420 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.616 local terms energy: -154.023889 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -12.259 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -249.697752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.697752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.697752 (E_RNA) where: Base-Base interactions energy: -116.212 where: short stacking energy: -67.138 Base-Backbone interact. energy: 1.107 local terms energy: -134.592249 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -1.984 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -216.676472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.676472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.676472 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -59.943 Base-Backbone interact. energy: -0.395 local terms energy: -148.847745 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: 0.320 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -199.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.510354 (E_RNA) where: Base-Base interactions energy: -62.970 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.003 local terms energy: -136.537179 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: 11.309 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -184.053987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.053987 (E_RNA) where: Base-Base interactions energy: -53.041 where: short stacking energy: -44.892 Base-Backbone interact. energy: 0.022 local terms energy: -131.034442 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: 3.634 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -755.758781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.758781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.758781 (E_RNA) where: Base-Base interactions energy: -509.129 where: short stacking energy: -223.918 Base-Backbone interact. energy: -0.861 local terms energy: -245.768410 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -73.786 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -728.886127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.886127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.886127 (E_RNA) where: Base-Base interactions energy: -492.676 where: short stacking energy: -212.408 Base-Backbone interact. energy: -0.037 local terms energy: -236.172884 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -70.078 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -611.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722929 (E_RNA) where: Base-Base interactions energy: -391.196 where: short stacking energy: -180.083 Base-Backbone interact. energy: 0.825 local terms energy: -221.351916 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -55.042 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -542.192640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192640 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -158.050 Base-Backbone interact. energy: -1.644 local terms energy: -198.040554 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -36.559 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -570.342971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342971 (E_RNA) where: Base-Base interactions energy: -361.078 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.846 local terms energy: -208.418908 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -48.211 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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -333.282133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.282133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.282133 (E_RNA) where: Base-Base interactions energy: -166.402 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.070 local terms energy: -166.810264 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -27.821 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -241.500577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.500577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.500577 (E_RNA) where: Base-Base interactions energy: -83.265 where: short stacking energy: -52.636 Base-Backbone interact. energy: 0.060 local terms energy: -158.295807 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: 1.189 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -213.004306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.004306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.004306 (E_RNA) where: Base-Base interactions energy: -92.744 where: short stacking energy: -47.522 Base-Backbone interact. energy: -3.097 local terms energy: -117.163812 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: 13.691 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -201.137341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.137341 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -47.881 Base-Backbone interact. energy: 0.342 local terms energy: -136.804678 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: 2.380 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -178.464395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464395 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.138 local terms energy: -111.299090 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 5.359 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -766.438395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.438395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.438395 (E_RNA) where: Base-Base interactions energy: -527.336 where: short stacking energy: -233.723 Base-Backbone interact. energy: -1.034 local terms energy: -238.069027 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -77.195 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -738.742941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.742941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.742941 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -217.707 Base-Backbone interact. energy: -0.152 local terms energy: -243.875616 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -68.869 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.123328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123328 (E_RNA) where: Base-Base interactions energy: -374.872 where: short stacking energy: -176.908 Base-Backbone interact. energy: -0.801 local terms energy: -219.450697 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -51.652 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -584.632428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632428 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -196.759 Base-Backbone interact. energy: -0.963 local terms energy: -225.235801 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -63.330 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -567.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719101 (E_RNA) where: Base-Base interactions energy: -358.015 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.830 local terms energy: -208.874049 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -59.095 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -365.546006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.546006 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -106.263 Base-Backbone interact. energy: 0.291 local terms energy: -177.145847 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -27.575 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -230.257934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.257934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.257934 (E_RNA) where: Base-Base interactions energy: -78.595 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.404 local terms energy: -151.259719 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: 0.401 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -206.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.429634 (E_RNA) where: Base-Base interactions energy: -62.111 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.815 local terms energy: -143.503867 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -3.268 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: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -213.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983506 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.771 local terms energy: -146.692271 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -14.757 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -186.244668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.244668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.244668 (E_RNA) where: Base-Base interactions energy: -47.564 where: short stacking energy: -45.595 Base-Backbone interact. energy: 1.341 local terms energy: -140.020910 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: 6.107 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -756.318763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.318763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.318763 (E_RNA) where: Base-Base interactions energy: -502.725 where: short stacking energy: -219.245 Base-Backbone interact. energy: -1.275 local terms energy: -252.319054 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -74.465 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -728.876397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.876397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.876397 (E_RNA) where: Base-Base interactions energy: -484.206 where: short stacking energy: -215.037 Base-Backbone interact. energy: 0.152 local terms energy: -244.821853 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -71.748 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -634.946327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.946327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946327 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.344 local terms energy: -235.080555 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -568.001526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001526 (E_RNA) where: Base-Base interactions energy: -358.223 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.934 local terms energy: -208.843767 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -48.192 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -567.302579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302579 (E_RNA) where: Base-Base interactions energy: -354.354 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.352 local terms energy: -212.596355 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -50.547 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -387.706679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.706679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706679 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -108.331 Base-Backbone interact. energy: -1.393 local terms energy: -187.743955 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -27.714 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -275.487433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.487433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.487433 (E_RNA) where: Base-Base interactions energy: -123.187 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.138 local terms energy: -152.162401 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -8.803 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -230.216918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.216918 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -70.133 Base-Backbone interact. energy: 0.768 local terms energy: -157.292486 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -4.835 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -193.473853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473853 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -43.198 Base-Backbone interact. energy: -1.122 local terms energy: -130.147006 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -0.228 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -191.299702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.299702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.299702 (E_RNA) where: Base-Base interactions energy: -48.316 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.910 local terms energy: -142.073973 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: 5.707 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -776.630784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.630784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.630784 (E_RNA) where: Base-Base interactions energy: -540.768 where: short stacking energy: -246.386 Base-Backbone interact. energy: -1.088 local terms energy: -234.775309 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -75.217 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -733.764173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.764173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.764173 (E_RNA) where: Base-Base interactions energy: -490.755 where: short stacking energy: -214.517 Base-Backbone interact. energy: 0.846 local terms energy: -243.855471 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -70.202 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -621.789108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.789108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.789108 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -185.207 Base-Backbone interact. energy: 0.563 local terms energy: -225.277613 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -55.305 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -588.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439430 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.376 local terms energy: -222.768575 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -52.963 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -559.394829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394829 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -175.842 Base-Backbone interact. energy: 0.162 local terms energy: -212.772937 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -55.114 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -390.921037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921037 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -108.299 Base-Backbone interact. energy: 0.255 local terms energy: -190.400024 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -27.142 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -246.887536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.887536 (E_RNA) where: Base-Base interactions energy: -91.425 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.275 local terms energy: -155.187840 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -6.405 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -213.514932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.514932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514932 (E_RNA) where: Base-Base interactions energy: -77.517 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.702 local terms energy: -135.296839 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: 2.758 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -203.047182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.047182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.047182 (E_RNA) where: Base-Base interactions energy: -68.527 where: short stacking energy: -57.948 Base-Backbone interact. energy: 1.317 local terms energy: -135.837545 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: 6.435 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -188.844884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.844884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.844884 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -46.824 Base-Backbone interact. energy: -1.234 local terms energy: -123.772780 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: 2.497 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -768.099094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.099094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.099094 (E_RNA) where: Base-Base interactions energy: -510.828 where: short stacking energy: -220.730 Base-Backbone interact. energy: -1.551 local terms energy: -255.720119 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -77.623 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -734.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.233151 (E_RNA) where: Base-Base interactions energy: -497.084 where: short stacking energy: -213.424 Base-Backbone interact. energy: -0.938 local terms energy: -236.210777 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -69.957 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -604.479364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479364 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.219 local terms energy: -210.728640 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -46.415 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898459 (E_RNA) where: Base-Base interactions energy: -376.060 where: short stacking energy: -186.757 Base-Backbone interact. energy: -0.820 local terms energy: -205.018264 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -58.444 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -577.035104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035104 (E_RNA) where: Base-Base interactions energy: -354.906 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.247 local terms energy: -221.882020 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -55.619 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -334.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911208 (E_RNA) where: Base-Base interactions energy: -168.954 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.633 local terms energy: -165.324621 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -24.652 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -244.305666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.305666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305666 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.630 local terms energy: -168.440701 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -9.880 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -215.863092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.863092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863092 (E_RNA) where: Base-Base interactions energy: -66.680 where: short stacking energy: -45.473 Base-Backbone interact. energy: 0.386 local terms energy: -149.568504 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: 0.925 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -188.893313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.893313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.893313 (E_RNA) where: Base-Base interactions energy: -53.831 where: short stacking energy: -45.579 Base-Backbone interact. energy: 1.643 local terms energy: -136.705262 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: 2.147 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -179.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.659367 (E_RNA) where: Base-Base interactions energy: -60.476 where: short stacking energy: -49.956 Base-Backbone interact. energy: -1.213 local terms energy: -117.970972 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: 6.573 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -770.134178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.134178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.134178 (E_RNA) where: Base-Base interactions energy: -512.332 where: short stacking energy: -229.387 Base-Backbone interact. energy: 0.141 local terms energy: -257.942300 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -77.620 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -719.064150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.064150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.064150 (E_RNA) where: Base-Base interactions energy: -480.128 where: short stacking energy: -210.702 Base-Backbone interact. energy: -1.528 local terms energy: -237.407867 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -69.723 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -622.853496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.853496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853496 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.002 local terms energy: -226.715802 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -59.370 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.295005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295005 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.294 local terms energy: -224.919694 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -54.700 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -561.394955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394955 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.878 local terms energy: -212.841729 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.447 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -336.221234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221234 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -94.853 Base-Backbone interact. energy: -1.675 local terms energy: -164.472598 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -12.589 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -268.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.948913 (E_RNA) where: Base-Base interactions energy: -110.927 where: short stacking energy: -80.288 Base-Backbone interact. energy: -1.388 local terms energy: -156.633813 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -15.720 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -221.605943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.605943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.605943 (E_RNA) where: Base-Base interactions energy: -87.970 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.954 local terms energy: -132.682413 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: 4.199 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -192.075252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075252 (E_RNA) where: Base-Base interactions energy: -76.123 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.680 local terms energy: -115.272148 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -13.528 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -178.346325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.346325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.346325 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -40.381 Base-Backbone interact. energy: -2.743 local terms energy: -118.820475 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: 5.206 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -764.261320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.261320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.261320 (E_RNA) where: Base-Base interactions energy: -515.795 where: short stacking energy: -227.600 Base-Backbone interact. energy: 0.950 local terms energy: -249.416134 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -81.411 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -740.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.949347 (E_RNA) where: Base-Base interactions energy: -493.595 where: short stacking energy: -212.639 Base-Backbone interact. energy: -0.231 local terms energy: -247.123319 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -69.025 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -607.321841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321841 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -188.870 Base-Backbone interact. energy: -0.045 local terms energy: -208.464637 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -34.103 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: 398 Temperature: 1.050000 Total energy: -593.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176525 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.178 local terms energy: -216.208066 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -54.794 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -506.888041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888041 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -149.557 Base-Backbone interact. energy: -1.027 local terms energy: -188.976547 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -30.722 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -324.450773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.450773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.450773 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -89.570 Base-Backbone interact. energy: 0.962 local terms energy: -148.687005 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -14.273 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -239.024237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.024237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.024237 (E_RNA) where: Base-Base interactions energy: -79.597 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.448 local terms energy: -158.979272 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -2.307 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -210.228711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.228711 (E_RNA) where: Base-Base interactions energy: -80.913 where: short stacking energy: -69.956 Base-Backbone interact. energy: -2.563 local terms energy: -126.752179 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -2.340 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -183.952154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.952154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.952154 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -61.354 Base-Backbone interact. energy: 0.584 local terms energy: -113.397843 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -2.619 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -194.115359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.115359 (E_RNA) where: Base-Base interactions energy: -55.008 where: short stacking energy: -48.627 Base-Backbone interact. energy: -1.144 local terms energy: -137.963596 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: 3.589 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -757.567429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.567429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.567429 (E_RNA) where: Base-Base interactions energy: -506.804 where: short stacking energy: -220.200 Base-Backbone interact. energy: -0.776 local terms energy: -249.987977 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -71.767 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -727.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.596321 (E_RNA) where: Base-Base interactions energy: -494.035 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.280 local terms energy: -233.281853 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -70.513 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -607.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680253 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -202.539 Base-Backbone interact. energy: 0.488 local terms energy: -228.372142 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -61.784 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.375757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375757 (E_RNA) where: Base-Base interactions energy: -360.186 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.372 local terms energy: -215.817648 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -55.596 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -535.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.439712 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -159.068 Base-Backbone interact. energy: -1.105 local terms energy: -190.472701 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -43.106 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -360.521334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.521334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.521334 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.612 local terms energy: -165.490201 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -18.011 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -227.491711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.491711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.491711 (E_RNA) where: Base-Base interactions energy: -61.955 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.590 local terms energy: -164.946673 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -7.891 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: 399 Temperature: 1.250000 Total energy: -227.433612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.433612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.433612 (E_RNA) where: Base-Base interactions energy: -81.878 where: short stacking energy: -56.615 Base-Backbone interact. energy: 1.010 local terms energy: -146.565523 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -1.023 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -215.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.843445 (E_RNA) where: Base-Base interactions energy: -72.513 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.716 local terms energy: -142.614081 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -3.128 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -183.138626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138626 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -54.796 Base-Backbone interact. energy: 0.350 local terms energy: -128.692573 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: 2.384 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -751.522752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.522752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.522752 (E_RNA) where: Base-Base interactions energy: -502.818 where: short stacking energy: -227.430 Base-Backbone interact. energy: 2.627 local terms energy: -251.331751 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -75.517 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -735.386312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.386312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.386312 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -213.333 Base-Backbone interact. energy: -1.219 local terms energy: -248.468213 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -76.598 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -605.337696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337696 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -193.969 Base-Backbone interact. energy: -0.995 local terms energy: -225.947665 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -60.880 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -593.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146039 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -188.296 Base-Backbone interact. energy: -0.175 local terms energy: -222.348932 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -60.303 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -510.524366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.524366 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.193 local terms energy: -173.272595 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -42.497 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -357.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357643 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -96.038 Base-Backbone interact. energy: 0.081 local terms energy: -165.338354 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -17.058 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -233.483296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.483296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.483296 (E_RNA) where: Base-Base interactions energy: -94.680 where: short stacking energy: -51.833 Base-Backbone interact. energy: 2.050 local terms energy: -140.852631 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: 2.829 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -244.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.938499 (E_RNA) where: Base-Base interactions energy: -107.299 where: short stacking energy: -66.610 Base-Backbone interact. energy: -3.717 local terms energy: -133.922999 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: 4.611 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -186.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.577443 (E_RNA) where: Base-Base interactions energy: -60.596 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.460 local terms energy: -125.521102 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: 2.027 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -170.210693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.210693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.210693 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -41.441 Base-Backbone interact. energy: 0.904 local terms energy: -123.262092 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -0.513 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -757.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.219888 (E_RNA) where: Base-Base interactions energy: -506.875 where: short stacking energy: -226.666 Base-Backbone interact. energy: -1.417 local terms energy: -248.928269 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -73.020 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -728.109374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.109374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.109374 (E_RNA) where: Base-Base interactions energy: -482.956 where: short stacking energy: -234.127 Base-Backbone interact. energy: 1.158 local terms energy: -246.311042 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -73.563 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -620.339177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.339177 (E_RNA) where: Base-Base interactions energy: -389.257 where: short stacking energy: -199.455 Base-Backbone interact. energy: -1.255 local terms energy: -229.827643 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -63.135 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: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -533.692169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692169 (E_RNA) where: Base-Base interactions energy: -328.995 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.250 local terms energy: -204.446808 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -43.569 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -553.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763274 (E_RNA) where: Base-Base interactions energy: -350.703 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.613 local terms energy: -202.447070 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -47.868 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -384.979269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979269 (E_RNA) where: Base-Base interactions energy: -214.795 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.662 local terms energy: -169.522863 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -13.062 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -232.360690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.360690 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.513 local terms energy: -129.438005 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -2.903 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -218.692518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.692518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692518 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -65.656 Base-Backbone interact. energy: 3.658 local terms energy: -138.123270 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -5.351 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -206.098352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.098352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.098352 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -64.429 Base-Backbone interact. energy: 1.394 local terms energy: -140.645396 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -4.547 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -185.430408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.430408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.430408 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -41.951 Base-Backbone interact. energy: -1.370 local terms energy: -125.310341 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: 1.605 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -760.813589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.813589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.813589 (E_RNA) where: Base-Base interactions energy: -504.054 where: short stacking energy: -230.339 Base-Backbone interact. energy: -0.576 local terms energy: -256.183358 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -40.357 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -735.469310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.469310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.469310 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -221.521 Base-Backbone interact. energy: -1.296 local terms energy: -233.299488 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -70.826 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -603.129572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129572 (E_RNA) where: Base-Base interactions energy: -381.348 where: short stacking energy: -197.222 Base-Backbone interact. energy: -0.211 local terms energy: -221.570494 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -57.925 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -546.618588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618588 (E_RNA) where: Base-Base interactions energy: -343.137 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.055 local terms energy: -203.427126 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.056 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -556.347649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347649 (E_RNA) where: Base-Base interactions energy: -334.858 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.640 local terms energy: -220.848868 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -55.472 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -382.435142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.435142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.435142 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -105.512 Base-Backbone interact. energy: -1.066 local terms energy: -170.845797 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -24.438 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -259.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803331 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.854 local terms energy: -142.757288 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: 4.602 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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -219.647492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.647492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.647492 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.535 local terms energy: -138.290459 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -5.832 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -193.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.497312 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.415 local terms energy: -143.056342 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 1.830 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -180.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.610804 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -42.776 Base-Backbone interact. energy: 0.826 local terms energy: -135.547199 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: 16.740 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -763.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.121303 (E_RNA) where: Base-Base interactions energy: -497.224 where: short stacking energy: -235.143 Base-Backbone interact. energy: -0.180 local terms energy: -265.716753 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -76.854 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -729.449484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.449484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.449484 (E_RNA) where: Base-Base interactions energy: -488.985 where: short stacking energy: -219.151 Base-Backbone interact. energy: 0.653 local terms energy: -241.117080 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -70.360 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.329153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.329153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329153 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -191.997 Base-Backbone interact. energy: 0.940 local terms energy: -230.162262 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -60.570 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.605353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605353 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.469 local terms energy: -217.891537 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -52.606 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -586.911174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911174 (E_RNA) where: Base-Base interactions energy: -353.768 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.151 local terms energy: -232.992386 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -66.381 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -368.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909105 (E_RNA) where: Base-Base interactions energy: -208.244 where: short stacking energy: -99.042 Base-Backbone interact. energy: 1.012 local terms energy: -161.676244 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -16.214 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -298.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.664929 (E_RNA) where: Base-Base interactions energy: -151.825 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.952 local terms energy: -145.887303 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -6.138 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -217.660652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.660652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.660652 (E_RNA) where: Base-Base interactions energy: -81.407 where: short stacking energy: -67.941 Base-Backbone interact. energy: 1.020 local terms energy: -137.273174 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -6.256 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -199.198948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198948 (E_RNA) where: Base-Base interactions energy: -70.110 where: short stacking energy: -51.156 Base-Backbone interact. energy: -0.998 local terms energy: -128.090824 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -0.626 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -194.628303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.628303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.628303 (E_RNA) where: Base-Base interactions energy: -62.641 where: short stacking energy: -62.199 Base-Backbone interact. energy: 2.201 local terms energy: -134.187641 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 3.342 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -757.304533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.304533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.304533 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -231.849 Base-Backbone interact. energy: -1.491 local terms energy: -259.552756 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -75.302 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -735.231688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.231688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.231688 (E_RNA) where: Base-Base interactions energy: -481.028 where: short stacking energy: -222.801 Base-Backbone interact. energy: -0.466 local terms energy: -253.737414 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -72.291 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -615.019187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.019187 (E_RNA) where: Base-Base interactions energy: -380.250 where: short stacking energy: -199.257 Base-Backbone interact. energy: -0.345 local terms energy: -234.424859 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -62.942 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -582.067403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067403 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.527 local terms energy: -200.587116 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -47.854 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -569.185544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185544 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.366 local terms energy: -190.784085 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.318 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -386.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715363 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -94.194 Base-Backbone interact. energy: 2.571 local terms energy: -169.194278 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -15.326 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -346.466334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.466334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.466334 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.680 local terms energy: -169.345346 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -19.312 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -202.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587431 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -49.085 Base-Backbone interact. energy: -1.184 local terms energy: -140.718619 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: 0.671 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -201.557012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.557012 (E_RNA) where: Base-Base interactions energy: -62.104 where: short stacking energy: -41.078 Base-Backbone interact. energy: 0.561 local terms energy: -140.013908 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: 5.962 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -194.733479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.733479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.733479 (E_RNA) where: Base-Base interactions energy: -64.841 where: short stacking energy: -51.471 Base-Backbone interact. energy: -0.624 local terms energy: -129.268822 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: 9.820 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -745.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.078576 (E_RNA) where: Base-Base interactions energy: -502.925 where: short stacking energy: -228.507 Base-Backbone interact. energy: -0.511 local terms energy: -241.642868 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -76.919 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -736.595189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.595189 (E_RNA) where: Base-Base interactions energy: -496.679 where: short stacking energy: -228.217 Base-Backbone interact. energy: -1.326 local terms energy: -238.590587 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -69.819 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.645959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645959 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -190.840 Base-Backbone interact. energy: -0.487 local terms energy: -225.890520 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -55.587 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -598.927307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927307 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -194.127 Base-Backbone interact. energy: -0.286 local terms energy: -212.908426 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.600 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -532.323591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323591 (E_RNA) where: Base-Base interactions energy: -336.505 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.290 local terms energy: -195.528650 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -52.194 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: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -363.532133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.532133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.532133 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -107.035 Base-Backbone interact. energy: 0.569 local terms energy: -162.590285 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -24.221 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -346.437810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437810 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -92.477 Base-Backbone interact. energy: 1.051 local terms energy: -149.096410 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -15.716 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -204.165798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.165798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.165798 (E_RNA) where: Base-Base interactions energy: -70.798 where: short stacking energy: -62.828 Base-Backbone interact. energy: 1.469 local terms energy: -134.837284 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: 5.102 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -202.980441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980441 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.352 local terms energy: -117.969057 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: 1.026 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -179.205333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.205333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.205333 (E_RNA) where: Base-Base interactions energy: -65.714 where: short stacking energy: -64.446 Base-Backbone interact. energy: 6.746 local terms energy: -120.237872 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -0.422 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -754.380225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.380225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.380225 (E_RNA) where: Base-Base interactions energy: -495.014 where: short stacking energy: -225.773 Base-Backbone interact. energy: -0.566 local terms energy: -258.799977 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -72.765 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -729.703381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.703381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.703381 (E_RNA) where: Base-Base interactions energy: -489.610 where: short stacking energy: -223.190 Base-Backbone interact. energy: -0.321 local terms energy: -239.772098 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -66.626 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -614.184267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.184267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.184267 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -193.143 Base-Backbone interact. energy: -0.352 local terms energy: -235.147648 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -67.189 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.501583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501583 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.964 local terms energy: -228.777604 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -54.244 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -553.091974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091974 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -182.683 Base-Backbone interact. energy: 1.212 local terms energy: -194.341585 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -55.627 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -356.542181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.542181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.542181 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -102.773 Base-Backbone interact. energy: -0.116 local terms energy: -172.464867 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -22.094 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -306.195654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.195654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.195654 (E_RNA) where: Base-Base interactions energy: -159.577 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.417 local terms energy: -146.201220 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -8.071 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -218.867626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.867626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.867626 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.899 local terms energy: -136.360110 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -8.027 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -189.579817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.579817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.579817 (E_RNA) where: Base-Base interactions energy: -55.148 where: short stacking energy: -47.252 Base-Backbone interact. energy: 2.402 local terms energy: -136.834691 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: 8.367 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -193.577568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.577568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.577568 (E_RNA) where: Base-Base interactions energy: -74.832 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.328 local terms energy: -118.417639 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -0.932 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -750.536921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.536921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.536921 (E_RNA) where: Base-Base interactions energy: -500.536 where: short stacking energy: -224.379 Base-Backbone interact. energy: -1.193 local terms energy: -248.808035 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -74.782 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -735.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.300196 (E_RNA) where: Base-Base interactions energy: -498.762 where: short stacking energy: -217.877 Base-Backbone interact. energy: -1.628 local terms energy: -234.909859 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -73.310 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -593.156067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156067 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -195.199 Base-Backbone interact. energy: 1.080 local terms energy: -210.971240 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -57.649 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.487681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487681 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -187.347 Base-Backbone interact. energy: -0.286 local terms energy: -218.045245 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -61.844 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -543.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478205 (E_RNA) where: Base-Base interactions energy: -350.886 where: short stacking energy: -165.697 Base-Backbone interact. energy: 2.012 local terms energy: -194.604289 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -43.195 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -375.308110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.308110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.308110 (E_RNA) where: Base-Base interactions energy: -209.987 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.173 local terms energy: -165.147790 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -15.918 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -350.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176930 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.699 local terms energy: -149.404310 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -13.800 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -246.213021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.213021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.213021 (E_RNA) where: Base-Base interactions energy: -106.941 where: short stacking energy: -69.774 Base-Backbone interact. energy: 0.395 local terms energy: -139.666871 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -12.941 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -196.009230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.009230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.009230 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -56.721 Base-Backbone interact. energy: 4.224 local terms energy: -120.121700 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: 1.568 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -189.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.372044 (E_RNA) where: Base-Base interactions energy: -57.792 where: short stacking energy: -42.853 Base-Backbone interact. energy: 2.301 local terms energy: -133.881142 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.820 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -753.135606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.135606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.135606 (E_RNA) where: Base-Base interactions energy: -514.616 where: short stacking energy: -220.378 Base-Backbone interact. energy: 0.666 local terms energy: -239.185856 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -76.463 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -751.065820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.065820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.065820 (E_RNA) where: Base-Base interactions energy: -506.690 where: short stacking energy: -231.098 Base-Backbone interact. energy: 1.144 local terms energy: -245.520236 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -71.894 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: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -612.045895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.045895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045895 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -186.551 Base-Backbone interact. energy: -0.379 local terms energy: -222.533365 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -53.547 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -603.338982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338982 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.040 local terms energy: -234.740224 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -58.310 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -548.962428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962428 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -164.350 Base-Backbone interact. energy: 0.251 local terms energy: -200.360772 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -44.966 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -362.394868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.394868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.394868 (E_RNA) where: Base-Base interactions energy: -183.657 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.358 local terms energy: -178.379955 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -17.828 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -390.637288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.637288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.637288 (E_RNA) where: Base-Base interactions energy: -208.732 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.787 local terms energy: -181.117883 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -30.258 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -279.296914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.296914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.296914 (E_RNA) where: Base-Base interactions energy: -126.053 where: short stacking energy: -86.795 Base-Backbone interact. energy: 0.521 local terms energy: -153.765046 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -20.489 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -192.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.538923 (E_RNA) where: Base-Base interactions energy: -52.011 where: short stacking energy: -51.037 Base-Backbone interact. energy: -1.308 local terms energy: -139.219698 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: 4.734 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -201.823680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.823680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823680 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -60.771 Base-Backbone interact. energy: 1.534 local terms energy: -141.052220 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -1.309 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -754.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.594803 (E_RNA) where: Base-Base interactions energy: -499.619 where: short stacking energy: -243.328 Base-Backbone interact. energy: -0.765 local terms energy: -254.211683 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -79.790 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -756.094080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.094080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.094080 (E_RNA) where: Base-Base interactions energy: -511.653 where: short stacking energy: -228.883 Base-Backbone interact. energy: -0.829 local terms energy: -243.611713 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -71.777 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -605.993072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993072 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.245 local terms energy: -217.215719 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -60.742 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -595.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205172 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.156 local terms energy: -224.073358 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -58.655 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -552.991838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991838 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -169.473 Base-Backbone interact. energy: -1.509 local terms energy: -191.235807 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -41.550 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -393.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.134839 (E_RNA) where: Base-Base interactions energy: -220.346 where: short stacking energy: -113.753 Base-Backbone interact. energy: -2.080 local terms energy: -170.709562 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -15.209 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -361.203670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203670 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -93.777 Base-Backbone interact. energy: 1.822 local terms energy: -173.885355 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -18.819 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -230.805189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.805189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.805189 (E_RNA) where: Base-Base interactions energy: -80.357 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.364 local terms energy: -150.083707 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -8.766 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -210.326815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.326815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.326815 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -52.502 Base-Backbone interact. energy: 1.236 local terms energy: -134.668468 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: 8.137 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -183.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.591091 (E_RNA) where: Base-Base interactions energy: -65.510 where: short stacking energy: -49.974 Base-Backbone interact. energy: 0.186 local terms energy: -118.266398 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -2.095 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: 410 Temperature: 0.900000 Total energy: -761.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.197885 (E_RNA) where: Base-Base interactions energy: -502.706 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.539 local terms energy: -257.953587 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -78.883 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -743.684786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.684786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.684786 (E_RNA) where: Base-Base interactions energy: -493.745 where: short stacking energy: -230.350 Base-Backbone interact. energy: -1.669 local terms energy: -248.270220 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -72.936 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -618.055902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.055902 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -197.283 Base-Backbone interact. energy: 1.059 local terms energy: -234.301127 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -31.270 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -563.226359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226359 (E_RNA) where: Base-Base interactions energy: -354.177 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.482 local terms energy: -208.567022 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.271 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -568.985545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985545 (E_RNA) where: Base-Base interactions energy: -363.671 where: short stacking energy: -165.431 Base-Backbone interact. energy: -1.110 local terms energy: -204.205095 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -52.737 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -426.694991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.694991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.694991 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -117.552 Base-Backbone interact. energy: 1.026 local terms energy: -166.665940 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -28.394 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -345.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480932 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -88.329 Base-Backbone interact. energy: 0.327 local terms energy: -149.618346 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -3.827 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: 410 Temperature: 1.250000 Total energy: -220.146636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146636 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -49.817 Base-Backbone interact. energy: 0.687 local terms energy: -155.851431 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -0.004 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: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -204.060258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.060258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.060258 (E_RNA) where: Base-Base interactions energy: -65.625 where: short stacking energy: -64.415 Base-Backbone interact. energy: 1.367 local terms energy: -139.802077 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -3.261 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -174.035800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.035800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.035800 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -45.411 Base-Backbone interact. energy: 1.515 local terms energy: -114.198812 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: 13.851 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -769.099734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.099734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099734 (E_RNA) where: Base-Base interactions energy: -519.347 where: short stacking energy: -225.956 Base-Backbone interact. energy: 0.588 local terms energy: -250.340875 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -77.518 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -736.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.107412 (E_RNA) where: Base-Base interactions energy: -490.778 where: short stacking energy: -216.098 Base-Backbone interact. energy: -1.082 local terms energy: -244.246908 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -75.243 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -607.121175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121175 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -190.514 Base-Backbone interact. energy: -0.278 local terms energy: -226.585144 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -54.869 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -594.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260349 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -179.801 Base-Backbone interact. energy: 3.046 local terms energy: -231.598024 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -61.812 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -544.677782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677782 (E_RNA) where: Base-Base interactions energy: -340.064 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.298 local terms energy: -204.315751 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -41.782 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -398.110380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.110380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.110380 (E_RNA) where: Base-Base interactions energy: -227.453 where: short stacking energy: -103.125 Base-Backbone interact. energy: -1.117 local terms energy: -169.540408 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -23.088 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -358.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450861 (E_RNA) where: Base-Base interactions energy: -184.689 where: short stacking energy: -102.616 Base-Backbone interact. energy: -1.935 local terms energy: -171.826699 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -11.986 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -226.438388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438388 (E_RNA) where: Base-Base interactions energy: -87.979 where: short stacking energy: -55.832 Base-Backbone interact. energy: 0.245 local terms energy: -138.704258 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: 3.877 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -199.349905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.349905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.349905 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.848 local terms energy: -121.121050 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: 5.529 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -193.449353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.449353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.449353 (E_RNA) where: Base-Base interactions energy: -67.389 where: short stacking energy: -60.574 Base-Backbone interact. energy: 5.484 local terms energy: -131.544068 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -4.496 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -761.687654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.687654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.687654 (E_RNA) where: Base-Base interactions energy: -507.836 where: short stacking energy: -221.954 Base-Backbone interact. energy: 0.990 local terms energy: -254.842349 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -77.178 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -734.498736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.498736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.498736 (E_RNA) where: Base-Base interactions energy: -496.137 where: short stacking energy: -208.528 Base-Backbone interact. energy: -0.018 local terms energy: -238.343375 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -72.363 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -605.390073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390073 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -186.774 Base-Backbone interact. energy: -0.514 local terms energy: -209.464167 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.050000 Total energy: -574.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552563 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -174.611 Base-Backbone interact. energy: 0.103 local terms energy: -216.285924 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -55.400 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -565.263640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263640 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -173.552 Base-Backbone interact. energy: -1.019 local terms energy: -213.495692 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -57.022 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -392.617860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.617860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.617860 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.884 local terms energy: -168.387417 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -18.931 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -324.987408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.987408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.987408 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.533 local terms energy: -145.629295 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -1.428 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -228.341298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.341298 (E_RNA) where: Base-Base interactions energy: -74.855 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.701 local terms energy: -152.785470 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -10.588 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -225.048472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048472 (E_RNA) where: Base-Base interactions energy: -94.534 where: short stacking energy: -55.341 Base-Backbone interact. energy: 3.850 local terms energy: -134.364705 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: 7.295 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -179.519755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.519755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.519755 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -55.219 Base-Backbone interact. energy: -1.124 local terms energy: -115.035103 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: 7.519 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: 413 Temperature: 0.900000 Total energy: -761.843774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.843774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.843774 (E_RNA) where: Base-Base interactions energy: -521.199 where: short stacking energy: -226.377 Base-Backbone interact. energy: -0.106 local terms energy: -240.538875 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -727.135566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.135566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.135566 (E_RNA) where: Base-Base interactions energy: -474.481 where: short stacking energy: -216.841 Base-Backbone interact. energy: -0.174 local terms energy: -252.480362 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -74.623 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -642.107605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.107605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.107605 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -179.788 Base-Backbone interact. energy: 0.014 local terms energy: -227.815517 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -53.227 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.316559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316559 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.688 local terms energy: -218.414654 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -45.856 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -562.383197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383197 (E_RNA) where: Base-Base interactions energy: -356.183 where: short stacking energy: -180.699 Base-Backbone interact. energy: 0.416 local terms energy: -206.616636 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -47.711 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: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -407.040397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.040397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.040397 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -122.100 Base-Backbone interact. energy: 0.734 local terms energy: -183.533329 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -30.391 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -310.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022710 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -82.923 Base-Backbone interact. energy: -1.102 local terms energy: -150.954951 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -13.627 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -201.418921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.418921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.418921 (E_RNA) where: Base-Base interactions energy: -76.042 where: short stacking energy: -44.014 Base-Backbone interact. energy: -1.069 local terms energy: -124.308188 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: 3.920 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -205.611531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.611531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.611531 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -59.788 Base-Backbone interact. energy: 0.995 local terms energy: -147.827351 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.693 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -196.042842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.042842 (E_RNA) where: Base-Base interactions energy: -58.247 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.675 local terms energy: -137.121241 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -0.914 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -775.197863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.197863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.197863 (E_RNA) where: Base-Base interactions energy: -525.208 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.386 local terms energy: -249.603067 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -76.294 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -729.791309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.791309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.791309 (E_RNA) where: Base-Base interactions energy: -493.594 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.157 local terms energy: -236.040175 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -69.268 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -625.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.623600 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.303 local terms energy: -209.980569 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -53.520 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -552.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544254 (E_RNA) where: Base-Base interactions energy: -342.680 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.457 local terms energy: -209.406574 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -54.765 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -539.245164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.245164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.245164 (E_RNA) where: Base-Base interactions energy: -335.303 where: short stacking energy: -157.282 Base-Backbone interact. energy: 0.047 local terms energy: -203.989420 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -41.171 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -449.656655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.656655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.656655 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.783 local terms energy: -198.455085 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -42.074 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -318.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.343494 (E_RNA) where: Base-Base interactions energy: -170.839 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.060 local terms energy: -147.445090 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -16.729 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -211.460950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.460950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460950 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.584 local terms energy: -125.578113 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: 1.660 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -187.503154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.503154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.503154 (E_RNA) where: Base-Base interactions energy: -83.324 where: short stacking energy: -57.077 Base-Backbone interact. energy: 1.169 local terms energy: -105.348352 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: 10.054 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -202.923974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923974 (E_RNA) where: Base-Base interactions energy: -71.383 where: short stacking energy: -66.307 Base-Backbone interact. energy: -0.425 local terms energy: -131.116069 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -0.578 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -771.642317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.642317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.642317 (E_RNA) where: Base-Base interactions energy: -522.904 where: short stacking energy: -230.315 Base-Backbone interact. energy: -1.196 local terms energy: -247.541554 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -68.449 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -738.915090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.915090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.915090 (E_RNA) where: Base-Base interactions energy: -494.289 where: short stacking energy: -218.762 Base-Backbone interact. energy: 0.259 local terms energy: -244.885152 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -69.503 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -620.416663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.416663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.416663 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -203.180 Base-Backbone interact. energy: -0.547 local terms energy: -215.617308 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -64.699 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -612.068841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.068841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.068841 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -203.722 Base-Backbone interact. energy: -0.828 local terms energy: -229.936169 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -65.719 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -558.292421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292421 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.403 local terms energy: -198.095402 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -49.227 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: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -427.729751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.729751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.729751 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -133.733 Base-Backbone interact. energy: 0.685 local terms energy: -166.344733 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -32.022 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -314.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.362744 (E_RNA) where: Base-Base interactions energy: -143.410 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.820 local terms energy: -170.132692 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -12.933 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -201.790494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.790494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.790494 (E_RNA) where: Base-Base interactions energy: -90.257 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.800 local terms energy: -110.732695 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: 10.063 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -206.581826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.581826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581826 (E_RNA) where: Base-Base interactions energy: -55.918 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.137 local terms energy: -150.527157 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -6.197 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -184.962396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.962396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962396 (E_RNA) where: Base-Base interactions energy: -57.141 where: short stacking energy: -48.107 Base-Backbone interact. energy: -0.634 local terms energy: -127.188010 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -3.816 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -748.863704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.863704 (E_RNA) where: Base-Base interactions energy: -500.492 where: short stacking energy: -231.314 Base-Backbone interact. energy: -0.532 local terms energy: -247.839345 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -70.530 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -735.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.124453 (E_RNA) where: Base-Base interactions energy: -488.968 where: short stacking energy: -219.344 Base-Backbone interact. energy: -0.269 local terms energy: -245.887517 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -70.243 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -620.314868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.314868 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.113 local terms energy: -241.367984 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -67.982 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -599.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.690229 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.789 local terms energy: -217.649827 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -54.309 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: 416 Temperature: 1.100000 Total energy: -542.771559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.771559 (E_RNA) where: Base-Base interactions energy: -333.875 where: short stacking energy: -186.362 Base-Backbone interact. energy: 0.571 local terms energy: -209.467463 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -49.443 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -388.064462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.064462 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -111.446 Base-Backbone interact. energy: -1.503 local terms energy: -167.495486 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -23.460 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -339.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.176080 (E_RNA) where: Base-Base interactions energy: -178.534 where: short stacking energy: -99.326 Base-Backbone interact. energy: -1.592 local terms energy: -159.050422 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -11.631 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -223.558938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.558938 (E_RNA) where: Base-Base interactions energy: -91.853 where: short stacking energy: -60.119 Base-Backbone interact. energy: -1.072 local terms energy: -130.634293 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -10.462 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -187.137865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.137865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.137865 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -44.634 Base-Backbone interact. energy: -0.899 local terms energy: -131.780875 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: 8.813 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -191.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346985 (E_RNA) where: Base-Base interactions energy: -73.533 where: short stacking energy: -64.204 Base-Backbone interact. energy: 2.723 local terms energy: -120.537385 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: 3.820 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -764.656537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.656537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.656537 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -231.586 Base-Backbone interact. energy: -1.012 local terms energy: -245.781169 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -77.286 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -721.432076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.432076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.432076 (E_RNA) where: Base-Base interactions energy: -478.328 where: short stacking energy: -219.183 Base-Backbone interact. energy: -1.059 local terms energy: -242.044994 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -71.688 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -587.722151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722151 (E_RNA) where: Base-Base interactions energy: -354.155 where: short stacking energy: -178.263 Base-Backbone interact. energy: -0.619 local terms energy: -232.948570 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -57.803 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -600.351746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351746 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.617 local terms energy: -220.245495 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -54.768 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -541.547517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.547517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547517 (E_RNA) where: Base-Base interactions energy: -339.095 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.425 local terms energy: -202.027147 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.200 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -379.654762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654762 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.418 local terms energy: -161.398408 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -19.518 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -367.287081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287081 (E_RNA) where: Base-Base interactions energy: -199.672 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.966 local terms energy: -166.648683 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -15.142 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: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -216.171649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.171649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.171649 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.627 local terms energy: -146.916201 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -26.841 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -193.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.558215 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.396 local terms energy: -134.812862 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: 2.167 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -189.238070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.238070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.238070 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.981 local terms energy: -128.648474 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: 8.758 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -762.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.885568 (E_RNA) where: Base-Base interactions energy: -505.318 where: short stacking energy: -228.045 Base-Backbone interact. energy: -0.674 local terms energy: -256.893662 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -75.605 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -738.945342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.945342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.945342 (E_RNA) where: Base-Base interactions energy: -505.366 where: short stacking energy: -230.965 Base-Backbone interact. energy: -0.502 local terms energy: -233.077473 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -67.888 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -612.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169653 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.367 local terms energy: -215.214294 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -60.199 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -588.489053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489053 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -177.617 Base-Backbone interact. energy: 5.147 local terms energy: -211.731925 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -54.607 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -524.324979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324979 (E_RNA) where: Base-Base interactions energy: -320.666 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.140 local terms energy: -203.519135 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -44.845 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: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -426.268515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.268515 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -115.458 Base-Backbone interact. energy: -1.516 local terms energy: -171.017236 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -25.590 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -378.958172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.958172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.958172 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -107.051 Base-Backbone interact. energy: -0.472 local terms energy: -178.125501 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -16.939 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -260.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832032 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -92.905 Base-Backbone interact. energy: 2.961 local terms energy: -155.044612 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -12.739 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -194.332157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.332157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.332157 (E_RNA) where: Base-Base interactions energy: -54.613 where: short stacking energy: -54.580 Base-Backbone interact. energy: 1.409 local terms energy: -141.127799 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -1.401 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -178.990451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.990451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990451 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -45.117 Base-Backbone interact. energy: 1.768 local terms energy: -104.910099 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: 10.750 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -756.343807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.343807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.343807 (E_RNA) where: Base-Base interactions energy: -508.602 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.691 local terms energy: -247.051561 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -72.217 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: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -730.639549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.639549 (E_RNA) where: Base-Base interactions energy: -472.278 where: short stacking energy: -209.388 Base-Backbone interact. energy: 0.665 local terms energy: -259.027160 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -73.288 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -610.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389159 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -197.267 Base-Backbone interact. energy: 0.993 local terms energy: -206.050225 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.247 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -582.706750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706750 (E_RNA) where: Base-Base interactions energy: -356.278 where: short stacking energy: -179.959 Base-Backbone interact. energy: -0.063 local terms energy: -226.365776 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -62.412 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -532.088295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088295 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.831 local terms energy: -197.487599 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -380.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050476 (E_RNA) where: Base-Base interactions energy: -213.115 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.375 local terms energy: -165.559778 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -16.046 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -360.387909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.387909 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.278 local terms energy: -160.155438 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -17.663 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: 419 Temperature: 1.250000 Total energy: -230.255957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.255957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.255957 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -68.423 Base-Backbone interact. energy: -1.093 local terms energy: -135.407554 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -6.529 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -180.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.088852 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -51.116 Base-Backbone interact. energy: 2.569 local terms energy: -123.706798 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 7.161 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -183.857316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.857316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.857316 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -57.437 Base-Backbone interact. energy: 1.842 local terms energy: -113.287437 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -4.670 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -750.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.704698 (E_RNA) where: Base-Base interactions energy: -502.700 where: short stacking energy: -219.180 Base-Backbone interact. energy: -0.155 local terms energy: -247.849303 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -72.593 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -729.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.901656 (E_RNA) where: Base-Base interactions energy: -495.226 where: short stacking energy: -215.928 Base-Backbone interact. energy: -0.175 local terms energy: -234.500766 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -35.575 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -626.581565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.581565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581565 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -190.370 Base-Backbone interact. energy: 0.340 local terms energy: -240.271018 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -56.925 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -537.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020382 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.364 local terms energy: -200.279615 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -53.267 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -537.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509144 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.171 local terms energy: -208.790305 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -45.347 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -415.255128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.255128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.255128 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -123.589 Base-Backbone interact. energy: -1.571 local terms energy: -182.939218 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -27.965 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: 420 Temperature: 1.200000 Total energy: -321.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520572 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -88.601 Base-Backbone interact. energy: 0.125 local terms energy: -145.945968 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -191.986155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.986155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.986155 (E_RNA) where: Base-Base interactions energy: -60.999 where: short stacking energy: -52.261 Base-Backbone interact. energy: -1.472 local terms energy: -129.514960 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -0.005 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -201.652272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.652272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.652272 (E_RNA) where: Base-Base interactions energy: -62.757 where: short stacking energy: -41.059 Base-Backbone interact. energy: -0.106 local terms energy: -138.788670 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: 3.531 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -193.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.393160 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.228 local terms energy: -122.015985 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 7.232 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -746.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.395997 (E_RNA) where: Base-Base interactions energy: -502.298 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.811 local terms energy: -243.286502 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -70.435 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -749.081475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.081475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.081475 (E_RNA) where: Base-Base interactions energy: -514.712 where: short stacking energy: -223.059 Base-Backbone interact. energy: -1.642 local terms energy: -232.727271 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -73.738 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -621.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.200885 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -202.527 Base-Backbone interact. energy: 0.440 local terms energy: -218.244409 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -57.589 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -565.743263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743263 (E_RNA) where: Base-Base interactions energy: -355.468 where: short stacking energy: -170.944 Base-Backbone interact. energy: 1.698 local terms energy: -211.973232 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -55.834 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -547.428005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428005 (E_RNA) where: Base-Base interactions energy: -342.503 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.590 local terms energy: -204.334964 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -49.218 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -358.198673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198673 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.344 local terms energy: -165.766911 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -27.566 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -385.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.922135 (E_RNA) where: Base-Base interactions energy: -219.283 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.381 local terms energy: -166.258574 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -22.941 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -214.756683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.756683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756683 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -63.506 Base-Backbone interact. energy: -0.433 local terms energy: -146.579834 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -3.227 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -192.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.582841 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -49.014 Base-Backbone interact. energy: 0.241 local terms energy: -142.523831 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: 7.599 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -194.938717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.938717 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -51.433 Base-Backbone interact. energy: 2.613 local terms energy: -135.594300 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -5.704 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -739.414682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.414682 (E_RNA) where: Base-Base interactions energy: -510.513 where: short stacking energy: -217.917 Base-Backbone interact. energy: 0.726 local terms energy: -229.628160 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -61.998 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -729.368792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.368792 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -216.134 Base-Backbone interact. energy: -0.194 local terms energy: -243.066352 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -69.748 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -592.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761369 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -193.782 Base-Backbone interact. energy: 0.087 local terms energy: -219.221608 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -55.973 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -583.893709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893709 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.002 local terms energy: -199.555845 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -56.084 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -568.482931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482931 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.514 local terms energy: -217.795422 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -60.145 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -399.490544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.490544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.490544 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -127.817 Base-Backbone interact. energy: 1.907 local terms energy: -190.526158 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -39.309 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -354.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457552 (E_RNA) where: Base-Base interactions energy: -185.220 where: short stacking energy: -97.862 Base-Backbone interact. energy: -1.734 local terms energy: -167.503303 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -21.764 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -231.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760016 (E_RNA) where: Base-Base interactions energy: -84.683 where: short stacking energy: -76.742 Base-Backbone interact. energy: 1.492 local terms energy: -148.569548 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -2.980 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -211.427862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.427862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.427862 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.215 local terms energy: -154.885711 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -5.563 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -199.342920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.342920 (E_RNA) where: Base-Base interactions energy: -53.608 where: short stacking energy: -40.785 Base-Backbone interact. energy: 1.130 local terms energy: -146.865031 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 2.079 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -747.417052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.417052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.417052 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -223.098 Base-Backbone interact. energy: -0.807 local terms energy: -255.242082 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -72.566 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -737.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.673065 (E_RNA) where: Base-Base interactions energy: -492.100 where: short stacking energy: -218.610 Base-Backbone interact. energy: -0.042 local terms energy: -245.531115 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -76.057 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -614.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118110 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.258 local terms energy: -221.615672 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -53.098 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: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -593.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218813 (E_RNA) where: Base-Base interactions energy: -363.604 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.011 local terms energy: -229.603818 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -547.878241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878241 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.221 local terms energy: -195.753438 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -54.286 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -379.160583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160583 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -132.899 Base-Backbone interact. energy: 1.927 local terms energy: -171.683087 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -34.086 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -322.402689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.402689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.402689 (E_RNA) where: Base-Base interactions energy: -152.949 where: short stacking energy: -94.874 Base-Backbone interact. energy: -0.516 local terms energy: -168.937735 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -20.294 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -237.697465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.697465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.697465 (E_RNA) where: Base-Base interactions energy: -92.038 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.616 local terms energy: -145.043225 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -5.829 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -188.635725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635725 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -54.013 Base-Backbone interact. energy: 0.910 local terms energy: -127.461545 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 4.116 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -192.314023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.314023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314023 (E_RNA) where: Base-Base interactions energy: -74.925 where: short stacking energy: -52.466 Base-Backbone interact. energy: -1.115 local terms energy: -116.274447 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: 18.143 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -744.478992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.478992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.478992 (E_RNA) where: Base-Base interactions energy: -493.144 where: short stacking energy: -209.455 Base-Backbone interact. energy: -0.250 local terms energy: -251.085694 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -73.441 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -738.266528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.266528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.266528 (E_RNA) where: Base-Base interactions energy: -496.548 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.994 local terms energy: -240.724162 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -75.342 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -642.404087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.404087 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -214.941 Base-Backbone interact. energy: -0.236 local terms energy: -229.372648 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -61.441 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -584.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748089 (E_RNA) where: Base-Base interactions energy: -365.835 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.207 local terms energy: -218.706127 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -56.274 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -532.773016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773016 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.615 local terms energy: -205.599927 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -40.584 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -371.586817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.586817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.586817 (E_RNA) where: Base-Base interactions energy: -195.461 where: short stacking energy: -107.087 Base-Backbone interact. energy: 0.385 local terms energy: -176.511737 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -23.407 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -317.637066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637066 (E_RNA) where: Base-Base interactions energy: -170.536 where: short stacking energy: -82.584 Base-Backbone interact. energy: -1.229 local terms energy: -145.871654 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -15.998 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -207.347557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347557 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -39.261 Base-Backbone interact. energy: -1.514 local terms energy: -121.111911 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: 10.550 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -196.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.269306 (E_RNA) where: Base-Base interactions energy: -63.706 where: short stacking energy: -58.898 Base-Backbone interact. energy: 0.671 local terms energy: -133.235290 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: 6.925 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -185.516482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.516482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.516482 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -53.004 Base-Backbone interact. energy: -0.854 local terms energy: -129.071439 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -10.265 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -733.226325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.226325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.226325 (E_RNA) where: Base-Base interactions energy: -485.172 where: short stacking energy: -207.675 Base-Backbone interact. energy: -0.572 local terms energy: -247.481822 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -67.426 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -738.071963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.071963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.071963 (E_RNA) where: Base-Base interactions energy: -492.137 where: short stacking energy: -214.282 Base-Backbone interact. energy: 0.583 local terms energy: -246.518287 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -73.984 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -620.227636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227636 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -185.913 Base-Backbone interact. energy: -1.128 local terms energy: -220.402068 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -63.016 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -554.456840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456840 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.469 local terms energy: -211.191820 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -54.410 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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -574.519303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519303 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.655 local terms energy: -219.413241 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -56.189 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -318.274532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274532 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -64.591 Base-Backbone interact. energy: -1.020 local terms energy: -163.612286 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -16.391 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -357.631927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631927 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.513 local terms energy: -161.934359 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -11.459 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -246.802097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.802097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.802097 (E_RNA) where: Base-Base interactions energy: -108.524 where: short stacking energy: -81.469 Base-Backbone interact. energy: 1.290 local terms energy: -139.568352 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -4.570 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -192.110752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.110752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.110752 (E_RNA) where: Base-Base interactions energy: -70.950 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.677 local terms energy: -120.483585 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 1.199 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -190.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144443 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -45.460 Base-Backbone interact. energy: 1.047 local terms energy: -142.402404 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -2.648 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -765.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.503015 (E_RNA) where: Base-Base interactions energy: -504.798 where: short stacking energy: -219.442 Base-Backbone interact. energy: -0.981 local terms energy: -259.723174 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -74.810 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -731.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.529229 (E_RNA) where: Base-Base interactions energy: -485.568 where: short stacking energy: -211.196 Base-Backbone interact. energy: -1.541 local terms energy: -244.420433 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -34.656 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -624.382857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.382857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.382857 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -200.150 Base-Backbone interact. energy: 0.252 local terms energy: -233.580884 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -59.954 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.297007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.297007 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -190.556 Base-Backbone interact. energy: -0.131 local terms energy: -211.436193 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -54.777 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -565.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356891 (E_RNA) where: Base-Base interactions energy: -362.694 where: short stacking energy: -182.816 Base-Backbone interact. energy: 1.245 local terms energy: -203.908801 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.527 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -384.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.103677 (E_RNA) where: Base-Base interactions energy: -198.845 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.609 local terms energy: -184.649652 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -26.643 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: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -253.580820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.580820 (E_RNA) where: Base-Base interactions energy: -104.812 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.564 local terms energy: -148.205172 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -1.180 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -333.433832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.433832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.433832 (E_RNA) where: Base-Base interactions energy: -185.629 where: short stacking energy: -105.901 Base-Backbone interact. energy: 1.014 local terms energy: -148.818776 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -23.169 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -194.266029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.266029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.266029 (E_RNA) where: Base-Base interactions energy: -60.669 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.374 local terms energy: -133.223866 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: 13.196 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -184.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.017289 (E_RNA) where: Base-Base interactions energy: -57.917 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.255 local terms energy: -125.845260 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: 6.615 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -751.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.025376 (E_RNA) where: Base-Base interactions energy: -505.905 where: short stacking energy: -227.939 Base-Backbone interact. energy: -0.214 local terms energy: -244.906229 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -74.140 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -725.526400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.526400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.526400 (E_RNA) where: Base-Base interactions energy: -483.160 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.377 local terms energy: -241.989420 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -71.290 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -606.973306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.973306 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -188.757 Base-Backbone interact. energy: -1.057 local terms energy: -222.892878 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -63.453 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169953 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -183.168 Base-Backbone interact. energy: -0.285 local terms energy: -219.486989 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -56.960 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -543.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101271 (E_RNA) where: Base-Base interactions energy: -346.547 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.092 local terms energy: -196.462516 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -52.761 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -344.398941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.398941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398941 (E_RNA) where: Base-Base interactions energy: -190.394 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.659 local terms energy: -153.345497 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -16.872 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -265.321890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.321890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.321890 (E_RNA) where: Base-Base interactions energy: -148.286 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.772 local terms energy: -116.263980 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -6.791 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -326.535056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.535056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.535056 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.802 local terms energy: -147.338009 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -20.813 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -190.656291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.656291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656291 (E_RNA) where: Base-Base interactions energy: -59.322 where: short stacking energy: -44.770 Base-Backbone interact. energy: -0.519 local terms energy: -130.815776 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -4.643 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -192.411693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.411693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.411693 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.371 local terms energy: -137.547181 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: 5.604 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -771.253811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.253811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.253811 (E_RNA) where: Base-Base interactions energy: -514.887 where: short stacking energy: -229.152 Base-Backbone interact. energy: -0.583 local terms energy: -255.783555 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -77.113 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -729.173915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.173915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.173915 (E_RNA) where: Base-Base interactions energy: -487.954 where: short stacking energy: -214.690 Base-Backbone interact. energy: -0.189 local terms energy: -241.030627 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -67.560 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -619.990245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.990245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.990245 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -198.823 Base-Backbone interact. energy: -0.582 local terms energy: -225.792049 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -62.475 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -565.229797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229797 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -182.524 Base-Backbone interact. energy: -1.089 local terms energy: -211.938927 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -57.081 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: 428 Temperature: 1.100000 Total energy: -528.243996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.243996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.243996 (E_RNA) where: Base-Base interactions energy: -337.787 where: short stacking energy: -161.629 Base-Backbone interact. energy: 0.234 local terms energy: -190.691073 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -43.546 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: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -335.019701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.019701 (E_RNA) where: Base-Base interactions energy: -175.906 where: short stacking energy: -99.987 Base-Backbone interact. energy: 0.443 local terms energy: -159.556520 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -13.117 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -311.449114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.449114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.449114 (E_RNA) where: Base-Base interactions energy: -168.961 where: short stacking energy: -77.437 Base-Backbone interact. energy: 1.990 local terms energy: -144.478023 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -1.209 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -266.194800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.194800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.194800 (E_RNA) where: Base-Base interactions energy: -104.858 where: short stacking energy: -65.112 Base-Backbone interact. energy: 3.028 local terms energy: -164.364154 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -12.039 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -208.770981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.770981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.770981 (E_RNA) where: Base-Base interactions energy: -84.928 where: short stacking energy: -56.691 Base-Backbone interact. energy: 2.899 local terms energy: -126.742238 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -0.171 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -190.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.756833 (E_RNA) where: Base-Base interactions energy: -67.179 where: short stacking energy: -37.559 Base-Backbone interact. energy: 0.907 local terms energy: -124.484769 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: 13.066 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -764.327749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.327749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.327749 (E_RNA) where: Base-Base interactions energy: -512.616 where: short stacking energy: -231.167 Base-Backbone interact. energy: -0.613 local terms energy: -251.098801 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -78.642 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -728.483726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.483726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.483726 (E_RNA) where: Base-Base interactions energy: -490.098 where: short stacking energy: -212.894 Base-Backbone interact. energy: -0.953 local terms energy: -237.433224 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -68.348 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -610.012419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012419 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.787 local terms energy: -215.169056 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -54.456 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.120111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120111 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -191.121 Base-Backbone interact. energy: -0.023 local terms energy: -212.461092 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -54.957 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -551.490377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490377 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.440 local terms energy: -201.070766 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.699 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -320.859642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.859642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.859642 (E_RNA) where: Base-Base interactions energy: -159.973 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.454 local terms energy: -160.433036 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -23.560 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -326.036348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.036348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.036348 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.157 local terms energy: -146.751144 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -18.296 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -218.778137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.778137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.778137 (E_RNA) where: Base-Base interactions energy: -71.415 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.797 local terms energy: -146.565350 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -4.251 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -189.259479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.259479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.259479 (E_RNA) where: Base-Base interactions energy: -60.032 where: short stacking energy: -40.556 Base-Backbone interact. energy: -1.495 local terms energy: -127.732555 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -1.539 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -187.455409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.455409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.455409 (E_RNA) where: Base-Base interactions energy: -71.204 where: short stacking energy: -55.084 Base-Backbone interact. energy: -0.909 local terms energy: -115.342322 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: 5.974 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -762.084703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.084703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.084703 (E_RNA) where: Base-Base interactions energy: -510.659 where: short stacking energy: -227.478 Base-Backbone interact. energy: -1.216 local terms energy: -250.209249 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -71.728 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -750.412145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.412145 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -232.873 Base-Backbone interact. energy: -0.529 local terms energy: -246.737351 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -74.708 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -618.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.675051 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -197.633 Base-Backbone interact. energy: -0.669 local terms energy: -218.720523 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -62.342 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -579.356792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.356792 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -192.932 Base-Backbone interact. energy: -0.236 local terms energy: -214.552385 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -63.204 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: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -507.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.218405 (E_RNA) where: Base-Base interactions energy: -323.734 where: short stacking energy: -147.927 Base-Backbone interact. energy: 0.577 local terms energy: -184.061615 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -28.056 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -325.477777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.477777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477777 (E_RNA) where: Base-Base interactions energy: -154.014 where: short stacking energy: -92.794 Base-Backbone interact. energy: 0.030 local terms energy: -171.494122 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -20.504 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -332.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995339 (E_RNA) where: Base-Base interactions energy: -178.942 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.978 local terms energy: -153.075770 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -4.743 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -232.007665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.007665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.007665 (E_RNA) where: Base-Base interactions energy: -82.079 where: short stacking energy: -67.540 Base-Backbone interact. energy: 2.432 local terms energy: -152.361295 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -8.017 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -193.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.063910 (E_RNA) where: Base-Base interactions energy: -57.730 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.052 local terms energy: -135.281385 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: 6.902 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -195.056614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056614 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -59.066 Base-Backbone interact. energy: -1.130 local terms energy: -126.452750 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: 4.236 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -766.598835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.598835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.598835 (E_RNA) where: Base-Base interactions energy: -514.966 where: short stacking energy: -236.798 Base-Backbone interact. energy: -0.741 local terms energy: -250.891792 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -73.778 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -721.462414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.462414 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -215.054 Base-Backbone interact. energy: -0.590 local terms energy: -231.201786 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -67.618 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -603.459965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459965 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.124 local terms energy: -214.497604 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -57.036 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -601.547054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547054 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -184.410 Base-Backbone interact. energy: 2.260 local terms energy: -229.743151 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -60.671 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -517.288340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.288340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.288340 (E_RNA) where: Base-Base interactions energy: -325.614 where: short stacking energy: -157.243 Base-Backbone interact. energy: 0.367 local terms energy: -192.041354 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.164 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -307.264197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264197 (E_RNA) where: Base-Base interactions energy: -142.118 where: short stacking energy: -81.180 Base-Backbone interact. energy: 0.397 local terms energy: -165.543414 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -15.405 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -344.936631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.936631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936631 (E_RNA) where: Base-Base interactions energy: -184.535 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.049 local terms energy: -160.352072 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -14.963 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -218.534131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.534131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534131 (E_RNA) where: Base-Base interactions energy: -77.987 where: short stacking energy: -60.893 Base-Backbone interact. energy: 1.230 local terms energy: -141.777418 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -1.534 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -188.125310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.125310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.125310 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.610 local terms energy: -145.235321 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -24.832 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -197.786383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.786383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.786383 (E_RNA) where: Base-Base interactions energy: -60.649 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.665 local terms energy: -136.472340 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -0.028 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -768.751054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.751054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.751054 (E_RNA) where: Base-Base interactions energy: -514.412 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.721 local terms energy: -253.617825 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -79.110 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -711.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.445357 (E_RNA) where: Base-Base interactions energy: -468.556 where: short stacking energy: -202.005 Base-Backbone interact. energy: 0.448 local terms energy: -243.336994 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -70.621 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -627.229260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.229260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.229260 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -189.095 Base-Backbone interact. energy: -0.695 local terms energy: -231.411660 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -61.997 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.193539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193539 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -180.019 Base-Backbone interact. energy: -0.324 local terms energy: -231.790321 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -51.181 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -510.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412613 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.123 local terms energy: -198.432286 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -39.247 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -352.631403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631403 (E_RNA) where: Base-Base interactions energy: -175.997 where: short stacking energy: -104.340 Base-Backbone interact. energy: 0.467 local terms energy: -177.100789 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -20.128 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -387.470035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.470035 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -119.548 Base-Backbone interact. energy: 0.458 local terms energy: -163.184988 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -25.838 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -225.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.324093 (E_RNA) where: Base-Base interactions energy: -86.141 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.240 local terms energy: -138.943422 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: 1.497 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -198.363243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.363243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.363243 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -47.535 Base-Backbone interact. energy: -0.805 local terms energy: -121.943700 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: 5.634 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -179.582782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.582782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.582782 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -59.971 Base-Backbone interact. energy: 7.114 local terms energy: -117.247452 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: 6.965 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -751.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.915468 (E_RNA) where: Base-Base interactions energy: -512.289 where: short stacking energy: -230.929 Base-Backbone interact. energy: -1.159 local terms energy: -238.467723 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -72.100 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -701.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.437795 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -198.282 Base-Backbone interact. energy: -1.019 local terms energy: -236.506457 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -65.112 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -624.796618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.796618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.796618 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -204.333 Base-Backbone interact. energy: -0.210 local terms energy: -228.163113 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -63.489 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -555.586773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.586773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.586773 (E_RNA) where: Base-Base interactions energy: -342.341 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.603 local terms energy: -212.642474 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -40.083 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -550.394422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394422 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -168.150 Base-Backbone interact. energy: 0.107 local terms energy: -204.169589 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -44.891 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -394.080373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080373 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -126.944 Base-Backbone interact. energy: 0.102 local terms energy: -164.892197 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.538 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -312.986181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.986181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986181 (E_RNA) where: Base-Base interactions energy: -144.358 where: short stacking energy: -91.347 Base-Backbone interact. energy: -1.321 local terms energy: -167.307496 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -20.479 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: 433 Temperature: 1.250000 Total energy: -217.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.517504 (E_RNA) where: Base-Base interactions energy: -87.748 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.287 local terms energy: -129.482807 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: 0.248 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -208.675894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.675894 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -61.362 Base-Backbone interact. energy: 1.248 local terms energy: -146.287735 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: 5.251 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -184.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.916089 (E_RNA) where: Base-Base interactions energy: -54.450 where: short stacking energy: -48.395 Base-Backbone interact. energy: -0.773 local terms energy: -129.693395 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: 0.101 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -771.871400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.871400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.871400 (E_RNA) where: Base-Base interactions energy: -512.843 where: short stacking energy: -234.068 Base-Backbone interact. energy: -0.789 local terms energy: -258.239400 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -77.106 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -697.303809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.303809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.303809 (E_RNA) where: Base-Base interactions energy: -466.545 where: short stacking energy: -205.918 Base-Backbone interact. energy: -0.671 local terms energy: -230.088164 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -68.024 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -583.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286069 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -177.184 Base-Backbone interact. energy: 0.929 local terms energy: -219.075593 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -49.204 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -579.856151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856151 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.368 local terms energy: -219.465119 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -62.850 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -568.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082588 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.364 local terms energy: -211.144093 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -59.262 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -380.927786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.927786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.927786 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.484 local terms energy: -175.915370 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -32.248 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -325.789624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789624 (E_RNA) where: Base-Base interactions energy: -173.580 where: short stacking energy: -102.499 Base-Backbone interact. energy: 0.609 local terms energy: -152.818973 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -10.506 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -217.441369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.441369 (E_RNA) where: Base-Base interactions energy: -57.718 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.466 local terms energy: -159.257353 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -9.496 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -199.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109827 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -45.403 Base-Backbone interact. energy: -0.813 local terms energy: -138.774614 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 2.775 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -180.523102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.523102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.523102 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -59.386 Base-Backbone interact. energy: -1.199 local terms energy: -114.642624 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: 0.952 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -758.851311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.851311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.851311 (E_RNA) where: Base-Base interactions energy: -509.376 where: short stacking energy: -227.594 Base-Backbone interact. energy: -0.734 local terms energy: -248.741288 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -73.503 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -702.463868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.463868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.463868 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -200.208 Base-Backbone interact. energy: -0.617 local terms energy: -253.535506 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -64.479 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783798 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.164 local terms energy: -208.162843 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -48.050 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -606.258763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258763 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -189.205 Base-Backbone interact. energy: -0.202 local terms energy: -235.564983 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -65.918 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -572.373561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373561 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.556 local terms energy: -217.357508 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -53.163 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -422.145034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.145034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.145034 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.249 local terms energy: -171.964431 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -26.244 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: 435 Temperature: 1.200000 Total energy: -361.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850817 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -108.498 Base-Backbone interact. energy: 0.009 local terms energy: -157.482188 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -24.765 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -216.459849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.459849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.459849 (E_RNA) where: Base-Base interactions energy: -66.502 where: short stacking energy: -62.628 Base-Backbone interact. energy: -0.531 local terms energy: -149.426774 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -0.436 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -195.710193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.710193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.710193 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -50.425 Base-Backbone interact. energy: 2.615 local terms energy: -133.556432 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -2.696 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -183.035879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.035879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.035879 (E_RNA) where: Base-Base interactions energy: -61.709 where: short stacking energy: -56.191 Base-Backbone interact. energy: -1.295 local terms energy: -120.032764 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: 1.186 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -773.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.535281 (E_RNA) where: Base-Base interactions energy: -522.043 where: short stacking energy: -239.942 Base-Backbone interact. energy: -0.823 local terms energy: -250.669428 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -78.730 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -692.877673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.877673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.877673 (E_RNA) where: Base-Base interactions energy: -455.668 where: short stacking energy: -207.539 Base-Backbone interact. energy: -0.987 local terms energy: -236.223036 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -61.834 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -594.678399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678399 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -170.817 Base-Backbone interact. energy: -1.037 local terms energy: -202.104944 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -567.551011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551011 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.116 local terms energy: -208.138270 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -55.027 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822800 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.719 local terms energy: -205.568676 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -55.567 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -402.595091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.595091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.595091 (E_RNA) where: Base-Base interactions energy: -221.246 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.914 local terms energy: -180.435008 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -23.860 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -361.702052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.702052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.702052 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.793 local terms energy: -162.123056 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -22.801 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -212.143256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143256 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.899 local terms energy: -148.426161 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -6.249 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -195.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.007060 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -43.031 Base-Backbone interact. energy: -0.007 local terms energy: -130.422144 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: 12.565 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -180.033191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.033191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.033191 (E_RNA) where: Base-Base interactions energy: -47.485 where: short stacking energy: -43.824 Base-Backbone interact. energy: 0.215 local terms energy: -132.762964 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: 0.278 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -765.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.840234 (E_RNA) where: Base-Base interactions energy: -514.955 where: short stacking energy: -239.493 Base-Backbone interact. energy: 3.104 local terms energy: -253.989686 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -76.275 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: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -688.193776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.193776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.193776 (E_RNA) where: Base-Base interactions energy: -469.117 where: short stacking energy: -200.029 Base-Backbone interact. energy: -1.198 local terms energy: -217.879257 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -30.685 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -638.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112705 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -209.521 Base-Backbone interact. energy: -0.347 local terms energy: -224.311312 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -64.406 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -569.748676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748676 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -180.449 Base-Backbone interact. energy: -1.367 local terms energy: -229.887301 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -54.155 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -547.876507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.876507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876507 (E_RNA) where: Base-Base interactions energy: -347.010 where: short stacking energy: -161.778 Base-Backbone interact. energy: 1.267 local terms energy: -202.133713 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -50.406 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -376.819823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.819823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.819823 (E_RNA) where: Base-Base interactions energy: -198.395 where: short stacking energy: -100.446 Base-Backbone interact. energy: 4.961 local terms energy: -183.386269 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -25.647 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -333.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.546630 (E_RNA) where: Base-Base interactions energy: -166.656 where: short stacking energy: -85.869 Base-Backbone interact. energy: -1.624 local terms energy: -165.266601 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -12.902 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -234.246024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.246024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.246024 (E_RNA) where: Base-Base interactions energy: -78.945 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.528 local terms energy: -154.773043 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.687 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -204.768864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.768864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.768864 (E_RNA) where: Base-Base interactions energy: -71.337 where: short stacking energy: -55.782 Base-Backbone interact. energy: -1.031 local terms energy: -132.400466 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: 5.271 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -201.273520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.273520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273520 (E_RNA) where: Base-Base interactions energy: -61.148 where: short stacking energy: -48.795 Base-Backbone interact. energy: 0.457 local terms energy: -140.582989 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: 0.346 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -752.500057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.500057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.500057 (E_RNA) where: Base-Base interactions energy: -496.746 where: short stacking energy: -232.931 Base-Backbone interact. energy: -0.529 local terms energy: -255.224185 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -76.811 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -713.647248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.647248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.647248 (E_RNA) where: Base-Base interactions energy: -465.107 where: short stacking energy: -219.263 Base-Backbone interact. energy: -0.294 local terms energy: -248.246139 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -74.573 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -619.094862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094862 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.214 local terms energy: -225.234672 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -62.502 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -557.860168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.860168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860168 (E_RNA) where: Base-Base interactions energy: -348.732 where: short stacking energy: -177.463 Base-Backbone interact. energy: -0.222 local terms energy: -208.905818 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -56.474 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -552.539535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539535 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -166.165 Base-Backbone interact. energy: 1.536 local terms energy: -198.919112 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -44.094 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -393.362266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.362266 (E_RNA) where: Base-Base interactions energy: -224.668 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.148 local terms energy: -168.546349 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -342.671073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.671073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.671073 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -101.905 Base-Backbone interact. energy: -1.678 local terms energy: -152.497355 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -24.981 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -226.395012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.395012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.395012 (E_RNA) where: Base-Base interactions energy: -96.161 where: short stacking energy: -55.845 Base-Backbone interact. energy: 0.771 local terms energy: -131.004999 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -6.122 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -239.930967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.930967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.930967 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.678 local terms energy: -133.034141 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -6.325 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -192.116309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.116309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.116309 (E_RNA) where: Base-Base interactions energy: -65.934 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.041 local terms energy: -126.141223 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: 11.212 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -755.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.000309 (E_RNA) where: Base-Base interactions energy: -512.131 where: short stacking energy: -229.357 Base-Backbone interact. energy: -1.307 local terms energy: -241.561979 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -74.513 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -704.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.462415 (E_RNA) where: Base-Base interactions energy: -471.792 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.799 local terms energy: -231.871790 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -70.017 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -618.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.453905 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.051 local terms energy: -220.020203 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -52.996 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -619.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.031779 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -186.715 Base-Backbone interact. energy: 0.349 local terms energy: -228.836502 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -59.049 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -545.544452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544452 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -160.857 Base-Backbone interact. energy: 1.134 local terms energy: -213.333628 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -52.886 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -362.379793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.379793 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -113.332 Base-Backbone interact. energy: -1.656 local terms energy: -172.739008 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -25.085 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -358.688245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.688245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.688245 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.464 local terms energy: -172.011310 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -16.440 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: 439 Temperature: 1.250000 Total energy: -281.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.003586 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.477 local terms energy: -140.127859 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -3.461 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -195.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.699887 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -61.528 Base-Backbone interact. energy: 2.265 local terms energy: -135.671939 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 0.759 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -191.677390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.677390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.677390 (E_RNA) where: Base-Base interactions energy: -58.155 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.267 local terms energy: -133.255684 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: 5.999 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -760.608041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.608041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.608041 (E_RNA) where: Base-Base interactions energy: -517.742 where: short stacking energy: -226.717 Base-Backbone interact. energy: 1.395 local terms energy: -244.260428 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -74.177 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -702.095522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.095522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.095522 (E_RNA) where: Base-Base interactions energy: -474.564 where: short stacking energy: -209.598 Base-Backbone interact. energy: -0.330 local terms energy: -227.201876 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -72.852 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -615.901831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.901831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.901831 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -175.447 Base-Backbone interact. energy: -1.239 local terms energy: -224.630176 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -51.881 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: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -603.256753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256753 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -193.395 Base-Backbone interact. energy: 0.842 local terms energy: -202.300065 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -57.993 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.170088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170088 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.198 local terms energy: -220.254353 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -54.658 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -373.040578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040578 (E_RNA) where: Base-Base interactions energy: -201.451 where: short stacking energy: -114.362 Base-Backbone interact. energy: 0.684 local terms energy: -172.272763 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -25.856 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -392.064475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.064475 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -110.835 Base-Backbone interact. energy: 1.306 local terms energy: -158.622849 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -22.247 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -257.115321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.115321 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.241 local terms energy: -124.966713 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: 2.888 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -201.063797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.063797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.063797 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -63.078 Base-Backbone interact. energy: 2.566 local terms energy: -134.716503 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -0.781 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -188.966303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.966303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.966303 (E_RNA) where: Base-Base interactions energy: -56.328 where: short stacking energy: -53.684 Base-Backbone interact. energy: -0.705 local terms energy: -131.933443 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -1.276 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -750.275736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.275736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.275736 (E_RNA) where: Base-Base interactions energy: -515.586 where: short stacking energy: -228.166 Base-Backbone interact. energy: -0.645 local terms energy: -234.044748 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -68.478 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -632.680861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.680861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.680861 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -191.970 Base-Backbone interact. energy: -0.998 local terms energy: -217.171013 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -53.075 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -709.451486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.451486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.451486 (E_RNA) where: Base-Base interactions energy: -473.959 where: short stacking energy: -209.144 Base-Backbone interact. energy: -0.365 local terms energy: -235.127814 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -72.587 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -609.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038820 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -196.589 Base-Backbone interact. energy: -0.443 local terms energy: -219.539577 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -58.622 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -547.776488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776488 (E_RNA) where: Base-Base interactions energy: -340.175 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.247 local terms energy: -207.354675 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -55.213 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -369.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.047130 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.528 local terms energy: -170.910038 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -11.877 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -379.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547836 (E_RNA) where: Base-Base interactions energy: -212.852 where: short stacking energy: -108.549 Base-Backbone interact. energy: 5.853 local terms energy: -172.548995 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -18.236 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -262.910966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.910966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.910966 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.017 local terms energy: -152.776563 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: 4.011 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -193.128013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128013 (E_RNA) where: Base-Base interactions energy: -65.159 where: short stacking energy: -54.221 Base-Backbone interact. energy: -1.068 local terms energy: -126.901688 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 9.654 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -194.498467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.498467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.498467 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -51.166 Base-Backbone interact. energy: 0.069 local terms energy: -135.049705 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: 9.330 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -757.449761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.449761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.449761 (E_RNA) where: Base-Base interactions energy: -513.378 where: short stacking energy: -238.109 Base-Backbone interact. energy: 0.815 local terms energy: -244.886085 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -69.416 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: 442 Temperature: 0.950000 Total energy: -634.354633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354633 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -198.367 Base-Backbone interact. energy: -0.516 local terms energy: -223.915956 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -60.722 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: 442 Temperature: 1.000000 Total energy: -690.864739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.864739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.864739 (E_RNA) where: Base-Base interactions energy: -469.797 where: short stacking energy: -196.281 Base-Backbone interact. energy: 0.316 local terms energy: -221.383764 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -65.302 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -605.038071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038071 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.245 local terms energy: -208.894274 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.916 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -551.788462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788462 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.283 local terms energy: -209.080275 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -53.821 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -349.786847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.786847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786847 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -106.339 Base-Backbone interact. energy: 2.914 local terms energy: -165.371051 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -21.113 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -312.039486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.039486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.039486 (E_RNA) where: Base-Base interactions energy: -149.771 where: short stacking energy: -86.010 Base-Backbone interact. energy: 0.372 local terms energy: -162.640299 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -10.673 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -294.691988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.691988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691988 (E_RNA) where: Base-Base interactions energy: -144.930 where: short stacking energy: -100.967 Base-Backbone interact. energy: -1.315 local terms energy: -148.447409 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -4.387 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -202.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980449 (E_RNA) where: Base-Base interactions energy: -67.794 where: short stacking energy: -51.173 Base-Backbone interact. energy: -1.959 local terms energy: -133.227764 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: 7.335 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -177.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.075142 (E_RNA) where: Base-Base interactions energy: -62.654 where: short stacking energy: -57.198 Base-Backbone interact. energy: 0.878 local terms energy: -115.298654 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: 12.784 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -751.573598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.573598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.573598 (E_RNA) where: Base-Base interactions energy: -492.200 where: short stacking energy: -220.525 Base-Backbone interact. energy: 0.853 local terms energy: -260.226332 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -70.879 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -741.877388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.877388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.877388 (E_RNA) where: Base-Base interactions energy: -492.251 where: short stacking energy: -227.758 Base-Backbone interact. energy: -0.321 local terms energy: -249.305457 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -72.949 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -603.688734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688734 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.460 local terms energy: -212.540945 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -51.528 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -598.110488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110488 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -178.776 Base-Backbone interact. energy: 0.009 local terms energy: -226.900803 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -47.879 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -559.857404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857404 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -180.019 Base-Backbone interact. energy: -0.208 local terms energy: -206.570867 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -58.759 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -401.596956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.596956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.596956 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.371 local terms energy: -194.785049 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -30.519 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -311.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.113492 (E_RNA) where: Base-Base interactions energy: -164.761 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.527 local terms energy: -145.825688 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -11.946 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -278.295140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.295140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.295140 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.272 local terms energy: -157.146970 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -1.522 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -197.260839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.260839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.260839 (E_RNA) where: Base-Base interactions energy: -67.158 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.560 local terms energy: -129.542630 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: 12.368 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -190.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.641083 (E_RNA) where: Base-Base interactions energy: -70.377 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.470 local terms energy: -119.793605 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: 0.679 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -747.195169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.195169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.195169 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -212.648 Base-Backbone interact. energy: 1.684 local terms energy: -246.779379 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -67.895 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -737.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.271757 (E_RNA) where: Base-Base interactions energy: -481.431 where: short stacking energy: -223.751 Base-Backbone interact. energy: -0.516 local terms energy: -255.325313 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -71.487 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -606.861861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861861 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -190.927 Base-Backbone interact. energy: -0.266 local terms energy: -212.831972 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -49.863 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -597.125249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125249 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -182.753 Base-Backbone interact. energy: 0.280 local terms energy: -215.261225 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -53.886 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -553.223964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.223964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223964 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.802 local terms energy: -213.013305 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -55.723 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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -394.442689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442689 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -119.309 Base-Backbone interact. energy: -1.483 local terms energy: -169.382646 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -23.318 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -284.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.063347 (E_RNA) where: Base-Base interactions energy: -130.326 where: short stacking energy: -80.509 Base-Backbone interact. energy: 0.404 local terms energy: -154.141464 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -13.512 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -295.143268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143268 (E_RNA) where: Base-Base interactions energy: -163.561 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.455 local terms energy: -131.127530 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.367 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -190.620286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620286 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -62.620 Base-Backbone interact. energy: 2.543 local terms energy: -130.197936 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -1.028 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -194.369760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.369760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.369760 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -31.039 Base-Backbone interact. energy: 0.091 local terms energy: -129.975783 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: 9.133 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -749.960900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.960900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.960900 (E_RNA) where: Base-Base interactions energy: -508.958 where: short stacking energy: -229.657 Base-Backbone interact. energy: -0.717 local terms energy: -240.285326 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -70.874 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -728.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.579342 (E_RNA) where: Base-Base interactions energy: -495.788 where: short stacking energy: -224.933 Base-Backbone interact. energy: -0.778 local terms energy: -232.013521 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -69.697 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -612.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365668 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -190.781 Base-Backbone interact. energy: -1.065 local terms energy: -224.660863 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -61.633 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -618.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988474 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -197.618 Base-Backbone interact. energy: -0.386 local terms energy: -237.901229 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -62.472 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -583.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.826179 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.798 local terms energy: -214.512906 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -55.876 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -401.073419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.073419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.073419 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.011 local terms energy: -176.811589 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -26.545 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -325.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.404782 (E_RNA) where: Base-Base interactions energy: -161.302 where: short stacking energy: -88.739 Base-Backbone interact. energy: 0.075 local terms energy: -164.177971 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -25.537 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -283.657881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.657881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.657881 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.598 local terms energy: -149.544968 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -7.378 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -216.834090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.834090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834090 (E_RNA) where: Base-Base interactions energy: -78.725 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.680 local terms energy: -137.428946 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -6.620 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -184.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.323011 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -56.006 Base-Backbone interact. energy: 1.225 local terms energy: -122.418532 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.407 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -750.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.212203 (E_RNA) where: Base-Base interactions energy: -497.235 where: short stacking energy: -222.069 Base-Backbone interact. energy: -0.597 local terms energy: -252.379854 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -68.459 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: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -737.593702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.593702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.593702 (E_RNA) where: Base-Base interactions energy: -491.409 where: short stacking energy: -212.395 Base-Backbone interact. energy: -0.339 local terms energy: -245.845270 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -70.381 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: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -602.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144312 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -199.243 Base-Backbone interact. energy: -0.899 local terms energy: -218.980497 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -64.761 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -578.818526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818526 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -161.052 Base-Backbone interact. energy: -1.887 local terms energy: -202.139874 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -44.039 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780953 (E_RNA) where: Base-Base interactions energy: -370.645 where: short stacking energy: -178.942 Base-Backbone interact. energy: 1.173 local terms energy: -214.308428 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -59.532 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -425.412907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.412907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.412907 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.783 local terms energy: -185.558683 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -30.110 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -311.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.541132 (E_RNA) where: Base-Base interactions energy: -156.076 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.369 local terms energy: -155.096380 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -14.276 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -301.737946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737946 (E_RNA) where: Base-Base interactions energy: -150.264 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.171 local terms energy: -151.302675 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -12.391 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -188.105876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.105876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.105876 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.818 local terms energy: -121.034225 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: 4.943 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -180.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.048645 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.780 local terms energy: -117.837976 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -14.290 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -753.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.195427 (E_RNA) where: Base-Base interactions energy: -508.581 where: short stacking energy: -226.273 Base-Backbone interact. energy: -0.433 local terms energy: -244.180758 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -72.147 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -728.754070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.754070 (E_RNA) where: Base-Base interactions energy: -496.571 where: short stacking energy: -226.301 Base-Backbone interact. energy: -0.206 local terms energy: -231.976524 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -75.751 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -620.105595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.105595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.105595 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.060 local terms energy: -243.380452 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -67.437 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -598.990420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990420 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.205 local terms energy: -226.089815 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -57.747 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -578.795656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795656 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.174 local terms energy: -215.518060 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.688 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -484.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913434 (E_RNA) where: Base-Base interactions energy: -289.002 where: short stacking energy: -150.554 Base-Backbone interact. energy: 0.434 local terms energy: -196.346307 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -40.532 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -318.043278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043278 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -86.726 Base-Backbone interact. energy: -1.076 local terms energy: -158.596158 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -13.680 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -278.634155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.634155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.634155 (E_RNA) where: Base-Base interactions energy: -127.834 where: short stacking energy: -73.934 Base-Backbone interact. energy: 1.717 local terms energy: -152.517299 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -6.937 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -204.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051182 (E_RNA) where: Base-Base interactions energy: -71.047 where: short stacking energy: -45.997 Base-Backbone interact. energy: 0.944 local terms energy: -133.948479 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 3.985 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -180.640426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.640426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.640426 (E_RNA) where: Base-Base interactions energy: -44.405 where: short stacking energy: -33.204 Base-Backbone interact. energy: -2.304 local terms energy: -133.931723 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: 10.672 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -761.045405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.045405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.045405 (E_RNA) where: Base-Base interactions energy: -511.185 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.299 local terms energy: -249.561605 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -74.183 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -734.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.190078 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -223.471 Base-Backbone interact. energy: -0.696 local terms energy: -248.833761 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -77.020 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -642.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.489753 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -183.715 Base-Backbone interact. energy: -0.232 local terms energy: -225.372389 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -56.972 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -584.148026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148026 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -183.164 Base-Backbone interact. energy: 1.292 local terms energy: -220.503597 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -57.426 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.234881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234881 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -173.609 Base-Backbone interact. energy: 0.329 local terms energy: -200.729688 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -51.022 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -445.962694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.962694 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.121 local terms energy: -188.479308 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -40.120 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -326.173847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.173847 (E_RNA) where: Base-Base interactions energy: -173.045 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.414 local terms energy: -152.715266 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -16.537 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -211.352862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.352862 (E_RNA) where: Base-Base interactions energy: -111.650 where: short stacking energy: -63.029 Base-Backbone interact. energy: 0.137 local terms energy: -99.840086 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: 16.530 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -200.675235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.675235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675235 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -54.125 Base-Backbone interact. energy: 1.420 local terms energy: -141.202899 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: 7.685 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -172.037212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.037212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.037212 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -45.744 Base-Backbone interact. energy: -2.566 local terms energy: -121.670057 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: 4.395 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -777.317753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.317753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.317753 (E_RNA) where: Base-Base interactions energy: -523.578 where: short stacking energy: -232.484 Base-Backbone interact. energy: -0.289 local terms energy: -253.450307 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -71.397 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -745.277140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.277140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.277140 (E_RNA) where: Base-Base interactions energy: -499.838 where: short stacking energy: -231.946 Base-Backbone interact. energy: -0.566 local terms energy: -244.873464 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -77.433 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -632.719796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.719796 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -185.696 Base-Backbone interact. energy: -0.338 local terms energy: -239.108742 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -58.259 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -567.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698934 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -187.899 Base-Backbone interact. energy: -0.108 local terms energy: -202.846027 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -61.267 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -534.992774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.992774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992774 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.379 local terms energy: -181.047363 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -39.098 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -429.656156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.656156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.656156 (E_RNA) where: Base-Base interactions energy: -240.882 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.264 local terms energy: -188.510453 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -33.476 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -336.410710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.410710 (E_RNA) where: Base-Base interactions energy: -178.370 where: short stacking energy: -84.273 Base-Backbone interact. energy: 1.255 local terms energy: -159.295416 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -26.327 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -215.642232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.642232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.642232 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.554 local terms energy: -138.745505 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: 7.704 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -200.834317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.834317 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -64.700 Base-Backbone interact. energy: 2.193 local terms energy: -121.952454 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -0.573 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -186.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.752959 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -51.386 Base-Backbone interact. energy: 0.665 local terms energy: -122.661245 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -1.298 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -752.449768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.449768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.449768 (E_RNA) where: Base-Base interactions energy: -509.238 where: short stacking energy: -228.367 Base-Backbone interact. energy: -0.560 local terms energy: -242.651831 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -72.577 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -741.331772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.331772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.331772 (E_RNA) where: Base-Base interactions energy: -490.903 where: short stacking energy: -213.897 Base-Backbone interact. energy: -0.953 local terms energy: -249.475857 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -75.886 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -579.507009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507009 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.281 local terms energy: -222.513750 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -35.482 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -637.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.043732 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -198.495 Base-Backbone interact. energy: -0.268 local terms energy: -227.128318 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -67.055 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -561.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080288 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -168.314 Base-Backbone interact. energy: 3.278 local terms energy: -210.282823 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -48.176 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: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -416.673058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.673058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.673058 (E_RNA) where: Base-Base interactions energy: -244.418 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.680 local terms energy: -171.574304 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -18.800 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -302.709771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.709771 (E_RNA) where: Base-Base interactions energy: -154.420 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.204 local terms energy: -147.085569 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -11.055 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -211.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483175 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -55.938 Base-Backbone interact. energy: -0.551 local terms energy: -131.147887 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -1.682 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -196.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.632866 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -48.087 Base-Backbone interact. energy: 6.858 local terms energy: -140.413618 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -6.233 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -182.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.518438 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -38.584 Base-Backbone interact. energy: 0.856 local terms energy: -130.155506 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: 5.242 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -758.336359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.336359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.336359 (E_RNA) where: Base-Base interactions energy: -506.808 where: short stacking energy: -231.493 Base-Backbone interact. energy: -0.450 local terms energy: -251.078541 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -78.383 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -739.469411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.469411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.469411 (E_RNA) where: Base-Base interactions energy: -498.398 where: short stacking energy: -230.928 Base-Backbone interact. energy: -1.215 local terms energy: -239.855807 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -76.150 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -599.304094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304094 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -188.392 Base-Backbone interact. energy: 0.885 local terms energy: -235.965411 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -61.529 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -625.010800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010800 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -178.744 Base-Backbone interact. energy: -1.510 local terms energy: -220.464833 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -57.315 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -558.372192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372192 (E_RNA) where: Base-Base interactions energy: -347.343 where: short stacking energy: -170.119 Base-Backbone interact. energy: 1.364 local terms energy: -212.392645 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -45.914 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -415.875800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875800 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.084 local terms energy: -187.324751 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -34.831 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -331.176063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176063 (E_RNA) where: Base-Base interactions energy: -167.866 where: short stacking energy: -111.819 Base-Backbone interact. energy: 0.015 local terms energy: -163.324504 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -17.173 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -208.561363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561363 (E_RNA) where: Base-Base interactions energy: -81.616 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.748 local terms energy: -126.196955 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: 4.938 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -200.741163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.741163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.741163 (E_RNA) where: Base-Base interactions energy: -73.609 where: short stacking energy: -61.462 Base-Backbone interact. energy: 0.372 local terms energy: -127.503885 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 10.380 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -176.781202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.781202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.781202 (E_RNA) where: Base-Base interactions energy: -61.757 where: short stacking energy: -42.593 Base-Backbone interact. energy: 1.704 local terms energy: -116.728017 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: 11.393 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -770.365273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.365273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.365273 (E_RNA) where: Base-Base interactions energy: -515.823 where: short stacking energy: -227.225 Base-Backbone interact. energy: -1.131 local terms energy: -253.412129 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -71.627 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: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -754.287427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.287427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.287427 (E_RNA) where: Base-Base interactions energy: -500.464 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.363 local terms energy: -253.460043 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -74.170 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -629.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.058657 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -191.343 Base-Backbone interact. energy: -0.179 local terms energy: -227.220260 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -63.247 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -574.162636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162636 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -188.974 Base-Backbone interact. energy: -0.424 local terms energy: -205.635086 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -56.421 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -550.272874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272874 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.428 local terms energy: -198.496571 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.640 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -428.593048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.593048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.593048 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.331 local terms energy: -196.591394 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -37.215 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: 452 Temperature: 1.200000 Total energy: -340.748037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.748037 (E_RNA) where: Base-Base interactions energy: -175.141 where: short stacking energy: -81.486 Base-Backbone interact. energy: 0.674 local terms energy: -166.280961 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -20.353 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -219.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375524 (E_RNA) where: Base-Base interactions energy: -64.232 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.610 local terms energy: -154.533687 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -6.658 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -205.192553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.192553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192553 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.828 local terms energy: -137.621896 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: 0.794 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -185.954354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.954354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954354 (E_RNA) where: Base-Base interactions energy: -52.473 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.035 local terms energy: -133.446656 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: 6.405 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -770.611492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.611492 (E_RNA) where: Base-Base interactions energy: -523.270 where: short stacking energy: -231.424 Base-Backbone interact. energy: -1.243 local terms energy: -246.098546 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -77.355 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -737.076582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.076582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.076582 (E_RNA) where: Base-Base interactions energy: -499.196 where: short stacking energy: -230.607 Base-Backbone interact. energy: -0.577 local terms energy: -237.303406 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -69.733 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: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -643.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.756989 (E_RNA) where: Base-Base interactions energy: -410.200 where: short stacking energy: -211.900 Base-Backbone interact. energy: -0.194 local terms energy: -233.362667 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -68.171 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: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -576.751709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751709 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -193.778 Base-Backbone interact. energy: -1.024 local terms energy: -224.207432 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -63.302 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -533.275829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.275829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275829 (E_RNA) where: Base-Base interactions energy: -335.788 where: short stacking energy: -161.249 Base-Backbone interact. energy: 0.197 local terms energy: -197.684430 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -41.915 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -423.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756510 (E_RNA) where: Base-Base interactions energy: -258.563 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.362 local terms energy: -164.832382 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -29.572 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -320.112804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.112804 (E_RNA) where: Base-Base interactions energy: -162.135 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.707 local terms energy: -157.270250 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -16.594 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -222.546789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.546789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.546789 (E_RNA) where: Base-Base interactions energy: -78.097 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.604 local terms energy: -143.846234 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -6.431 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -198.855266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.855266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855266 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.284 local terms energy: -136.657799 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: 6.450 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -183.045886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.045886 (E_RNA) where: Base-Base interactions energy: -61.478 where: short stacking energy: -46.171 Base-Backbone interact. energy: 0.946 local terms energy: -122.513660 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: 2.575 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -769.721496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.721496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.721496 (E_RNA) where: Base-Base interactions energy: -509.626 where: short stacking energy: -233.157 Base-Backbone interact. energy: -1.414 local terms energy: -258.681781 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -73.533 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -740.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.537465 (E_RNA) where: Base-Base interactions energy: -498.344 where: short stacking energy: -216.561 Base-Backbone interact. energy: 0.247 local terms energy: -242.440761 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -75.305 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -650.499121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.499121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.499121 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -200.971 Base-Backbone interact. energy: 1.953 local terms energy: -240.039650 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -53.846 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -597.077212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077212 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.454 local terms energy: -219.942613 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -53.855 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -551.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951842 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.388 local terms energy: -203.475623 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -48.450 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -438.058682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.058682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.058682 (E_RNA) where: Base-Base interactions energy: -254.299 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.345 local terms energy: -183.415473 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -27.320 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -336.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.441766 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -101.646 Base-Backbone interact. energy: 0.704 local terms energy: -159.793429 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -21.221 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -225.786722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.786722 (E_RNA) where: Base-Base interactions energy: -77.063 where: short stacking energy: -57.363 Base-Backbone interact. energy: -0.721 local terms energy: -148.003439 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: 1.219 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -206.314587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.314587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.314587 (E_RNA) where: Base-Base interactions energy: -78.787 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.042 local terms energy: -127.485497 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -14.005 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -190.056597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.056597 (E_RNA) where: Base-Base interactions energy: -51.344 where: short stacking energy: -48.804 Base-Backbone interact. energy: -2.113 local terms energy: -136.599983 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -2.527 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -767.659678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.659678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.659678 (E_RNA) where: Base-Base interactions energy: -514.693 where: short stacking energy: -233.313 Base-Backbone interact. energy: -1.038 local terms energy: -251.928855 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -70.517 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -734.016172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016172 (E_RNA) where: Base-Base interactions energy: -492.473 where: short stacking energy: -221.089 Base-Backbone interact. energy: -1.012 local terms energy: -240.531392 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -74.226 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -635.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.702467 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -204.017 Base-Backbone interact. energy: -0.083 local terms energy: -224.775093 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -60.560 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -536.538763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538763 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -160.622 Base-Backbone interact. energy: 2.170 local terms energy: -198.515981 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -42.943 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -566.625332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625332 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -175.253 Base-Backbone interact. energy: -1.016 local terms energy: -195.301108 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -42.312 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -449.735932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.735932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735932 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.710 local terms energy: -188.257561 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -33.516 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -320.213850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.213850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.213850 (E_RNA) where: Base-Base interactions energy: -161.412 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.333 local terms energy: -158.468607 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -25.688 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -210.131512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.131512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.131512 (E_RNA) where: Base-Base interactions energy: -78.618 where: short stacking energy: -77.195 Base-Backbone interact. energy: 0.348 local terms energy: -131.861573 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: 5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -207.419794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419794 (E_RNA) where: Base-Base interactions energy: -79.323 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.674 local terms energy: -127.422288 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: 5.553 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -178.666191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.666191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.666191 (E_RNA) where: Base-Base interactions energy: -56.259 where: short stacking energy: -47.473 Base-Backbone interact. energy: 0.430 local terms energy: -122.837207 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -0.895 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -754.905243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.905243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.905243 (E_RNA) where: Base-Base interactions energy: -521.159 where: short stacking energy: -237.621 Base-Backbone interact. energy: -0.103 local terms energy: -233.643211 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -70.744 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -741.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.884246 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -215.143 Base-Backbone interact. energy: -1.290 local terms energy: -248.773246 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -71.336 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -642.139228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.139228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.139228 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -203.919 Base-Backbone interact. energy: -0.472 local terms energy: -234.285561 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -63.187 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -542.785082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785082 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -165.449 Base-Backbone interact. energy: 2.568 local terms energy: -199.763162 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -33.964 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -582.212310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212310 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.168 local terms energy: -208.861300 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -47.896 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -470.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.520548 (E_RNA) where: Base-Base interactions energy: -282.024 where: short stacking energy: -137.246 Base-Backbone interact. energy: -1.238 local terms energy: -187.257887 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -38.242 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -345.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735497 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.321 local terms energy: -181.083560 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -27.714 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -216.814441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.814441 (E_RNA) where: Base-Base interactions energy: -74.121 where: short stacking energy: -63.917 Base-Backbone interact. energy: -2.724 local terms energy: -139.969542 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -1.128 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: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -212.309919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309919 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -52.183 Base-Backbone interact. energy: -0.420 local terms energy: -144.699849 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -0.401 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -189.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.910963 (E_RNA) where: Base-Base interactions energy: -81.296 where: short stacking energy: -65.479 Base-Backbone interact. energy: -1.190 local terms energy: -107.425048 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: 1.093 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -769.325468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.325468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.325468 (E_RNA) where: Base-Base interactions energy: -522.309 where: short stacking energy: -229.846 Base-Backbone interact. energy: -0.629 local terms energy: -246.387291 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -76.939 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -739.849986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.849986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.849986 (E_RNA) where: Base-Base interactions energy: -491.036 where: short stacking energy: -221.474 Base-Backbone interact. energy: -0.732 local terms energy: -248.081623 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -75.432 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -632.798335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.798335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.798335 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -194.229 Base-Backbone interact. energy: -0.325 local terms energy: -217.267634 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -54.546 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: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -548.723375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723375 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -175.819 Base-Backbone interact. energy: 0.213 local terms energy: -202.302277 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -46.028 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -548.941734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941734 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.266 local terms energy: -200.466489 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -49.298 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -465.183843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.183843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183843 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.435 local terms energy: -200.175753 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -35.289 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -346.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022988 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -99.608 Base-Backbone interact. energy: 1.016 local terms energy: -163.892008 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -21.238 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -221.392811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.392811 (E_RNA) where: Base-Base interactions energy: -81.229 where: short stacking energy: -74.235 Base-Backbone interact. energy: -1.277 local terms energy: -138.887164 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -5.109 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -202.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458105 (E_RNA) where: Base-Base interactions energy: -72.982 where: short stacking energy: -51.302 Base-Backbone interact. energy: 0.045 local terms energy: -129.520909 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: 4.330 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -194.908091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.908091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.908091 (E_RNA) where: Base-Base interactions energy: -73.851 where: short stacking energy: -52.502 Base-Backbone interact. energy: 1.107 local terms energy: -122.163984 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: 2.807 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -767.788780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.788780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.788780 (E_RNA) where: Base-Base interactions energy: -510.156 where: short stacking energy: -230.893 Base-Backbone interact. energy: -0.951 local terms energy: -256.681870 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -80.360 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -723.745931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.745931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.745931 (E_RNA) where: Base-Base interactions energy: -488.921 where: short stacking energy: -206.097 Base-Backbone interact. energy: -1.719 local terms energy: -233.106093 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -64.271 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -623.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087180 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -193.830 Base-Backbone interact. energy: -2.028 local terms energy: -226.357392 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -60.685 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -523.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.903264 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.016 local terms energy: -205.653921 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -42.941 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -489.462355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.462355 (E_RNA) where: Base-Base interactions energy: -286.002 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.640 local terms energy: -202.820548 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -37.252 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -512.043253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043253 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.052 local terms energy: -200.377869 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.158 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -330.619134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.619134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.619134 (E_RNA) where: Base-Base interactions energy: -167.626 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.054 local terms energy: -162.939517 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -12.928 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -238.849287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849287 (E_RNA) where: Base-Base interactions energy: -79.700 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.731 local terms energy: -158.417575 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -2.951 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -203.560366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.560366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560366 (E_RNA) where: Base-Base interactions energy: -71.217 where: short stacking energy: -59.217 Base-Backbone interact. energy: 0.093 local terms energy: -132.435869 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -2.736 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: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -172.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.990739 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.292 local terms energy: -113.891930 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -0.690 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -761.131372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.131372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.131372 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -243.876 Base-Backbone interact. energy: 1.273 local terms energy: -258.160651 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -76.138 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -775.626559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.626559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.626559 (E_RNA) where: Base-Base interactions energy: -520.241 where: short stacking energy: -239.972 Base-Backbone interact. energy: -0.889 local terms energy: -254.496882 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -75.964 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -636.363498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.363498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.363498 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.812 local terms energy: -234.557462 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -62.065 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -543.129751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.129751 (E_RNA) where: Base-Base interactions energy: -334.568 where: short stacking energy: -160.400 Base-Backbone interact. energy: -1.454 local terms energy: -207.107740 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -46.879 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -473.242172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242172 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.358 local terms energy: -198.158090 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.628 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -516.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052913 (E_RNA) where: Base-Base interactions energy: -322.883 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.578 local terms energy: -192.591895 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -43.390 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -334.999392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.999392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.999392 (E_RNA) where: Base-Base interactions energy: -166.589 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.828 local terms energy: -167.582027 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -12.711 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: 459 Temperature: 1.250000 Total energy: -211.493990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.493990 (E_RNA) where: Base-Base interactions energy: -89.464 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.627 local terms energy: -121.403688 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: 6.732 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -192.644629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.644629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.644629 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.170 local terms energy: -133.251328 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 2.704 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: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -195.631834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.631834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631834 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -60.413 Base-Backbone interact. energy: -1.246 local terms energy: -133.469372 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -3.108 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -764.866721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.866721 (E_RNA) where: Base-Base interactions energy: -502.411 where: short stacking energy: -234.417 Base-Backbone interact. energy: -0.789 local terms energy: -261.666719 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -77.710 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -744.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.799793 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -227.797 Base-Backbone interact. energy: -0.623 local terms energy: -252.325521 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -75.087 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -615.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765925 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -182.895 Base-Backbone interact. energy: -1.048 local terms energy: -212.162656 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -52.439 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -554.837648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837648 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.394 local terms energy: -203.141168 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -46.689 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -542.510110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.510110 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.190 local terms energy: -207.778821 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -46.125 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -468.042963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.042963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.042963 (E_RNA) where: Base-Base interactions energy: -279.598 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.248 local terms energy: -188.196354 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.957 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -346.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.540139 (E_RNA) where: Base-Base interactions energy: -176.427 where: short stacking energy: -93.530 Base-Backbone interact. energy: 0.807 local terms energy: -170.920110 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -18.512 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -201.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.438036 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.611 local terms energy: -131.005890 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -24.683 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -208.094839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.094839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.094839 (E_RNA) where: Base-Base interactions energy: -65.263 where: short stacking energy: -51.753 Base-Backbone interact. energy: 2.602 local terms energy: -145.434299 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -18.670 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -182.964749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.964749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.964749 (E_RNA) where: Base-Base interactions energy: -68.151 where: short stacking energy: -62.448 Base-Backbone interact. energy: 0.205 local terms energy: -115.018400 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.788 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -768.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.365692 (E_RNA) where: Base-Base interactions energy: -515.442 where: short stacking energy: -222.153 Base-Backbone interact. energy: -1.402 local terms energy: -251.520895 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -73.940 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -738.614394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.614394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.614394 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -222.392 Base-Backbone interact. energy: 1.646 local terms energy: -247.607907 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -71.866 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -651.350293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.350293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.350293 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -208.077 Base-Backbone interact. energy: -0.474 local terms energy: -211.579150 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -64.722 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -560.833479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833479 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.227 local terms energy: -212.983517 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -44.452 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -576.377814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377814 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.794 local terms energy: -216.075611 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -48.907 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -451.694037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.694037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.694037 (E_RNA) where: Base-Base interactions energy: -279.124 where: short stacking energy: -142.063 Base-Backbone interact. energy: 0.405 local terms energy: -172.975030 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -31.079 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -343.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.809137 (E_RNA) where: Base-Base interactions energy: -175.903 where: short stacking energy: -94.999 Base-Backbone interact. energy: 0.917 local terms energy: -168.823292 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -22.560 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -274.261844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.261844 (E_RNA) where: Base-Base interactions energy: -131.982 where: short stacking energy: -65.034 Base-Backbone interact. energy: -1.673 local terms energy: -140.606518 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -8.068 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -207.912627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912627 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -53.139 Base-Backbone interact. energy: -0.267 local terms energy: -152.441872 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -2.658 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -188.196385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.196385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.196385 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.308 local terms energy: -126.037803 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: 5.602 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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -742.926684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.926684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.926684 (E_RNA) where: Base-Base interactions energy: -495.695 where: short stacking energy: -220.372 Base-Backbone interact. energy: 0.763 local terms energy: -247.994196 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -72.264 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -739.145505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.145505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.145505 (E_RNA) where: Base-Base interactions energy: -497.323 where: short stacking energy: -226.698 Base-Backbone interact. energy: -1.062 local terms energy: -240.760105 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -72.566 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -640.185114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.185114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.185114 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -183.190 Base-Backbone interact. energy: -0.744 local terms energy: -241.754366 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -58.539 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -541.041454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041454 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.918 local terms energy: -194.412568 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -32.999 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -556.634599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634599 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -186.251 Base-Backbone interact. energy: -0.228 local terms energy: -201.547076 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -54.468 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -463.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.949770 (E_RNA) where: Base-Base interactions energy: -282.858 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.461 local terms energy: -180.630989 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -38.986 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -329.411228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.411228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.411228 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.458 local terms energy: -155.274037 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -28.088 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -281.684588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.684588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.684588 (E_RNA) where: Base-Base interactions energy: -142.287 where: short stacking energy: -108.802 Base-Backbone interact. energy: -0.134 local terms energy: -139.264110 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -11.976 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -199.888473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.888473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.888473 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -62.134 Base-Backbone interact. energy: 1.858 local terms energy: -133.387669 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: 2.976 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -177.705274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.705274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.705274 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -49.810 Base-Backbone interact. energy: 1.637 local terms energy: -125.039933 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: 1.927 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -751.786175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.786175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.786175 (E_RNA) where: Base-Base interactions energy: -509.932 where: short stacking energy: -235.347 Base-Backbone interact. energy: -0.518 local terms energy: -241.336536 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -71.303 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -731.128048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.128048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.128048 (E_RNA) where: Base-Base interactions energy: -499.189 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.474 local terms energy: -231.464888 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -71.859 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -625.056091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.056091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056091 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -190.949 Base-Backbone interact. energy: 0.607 local terms energy: -209.172329 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -59.887 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -558.797836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797836 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.665 local terms energy: -202.925623 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -43.570 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -540.011681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.011681 (E_RNA) where: Base-Base interactions energy: -343.421 where: short stacking energy: -162.824 Base-Backbone interact. energy: 0.100 local terms energy: -196.690811 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -43.926 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -464.217294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217294 (E_RNA) where: Base-Base interactions energy: -287.309 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.710 local terms energy: -176.198412 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -314.458546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458546 (E_RNA) where: Base-Base interactions energy: -159.425 where: short stacking energy: -93.713 Base-Backbone interact. energy: 1.682 local terms energy: -156.714622 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -32.783 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -214.452624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.452624 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -48.417 Base-Backbone interact. energy: -1.086 local terms energy: -157.602018 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: 2.608 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -282.028206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028206 (E_RNA) where: Base-Base interactions energy: -128.513 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.719 local terms energy: -152.796470 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -12.830 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -187.403196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403196 (E_RNA) where: Base-Base interactions energy: -55.502 where: short stacking energy: -51.794 Base-Backbone interact. energy: 2.132 local terms energy: -134.033168 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 0.207 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -766.219365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.219365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.219365 (E_RNA) where: Base-Base interactions energy: -507.998 where: short stacking energy: -223.744 Base-Backbone interact. energy: 0.203 local terms energy: -258.424511 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -75.575 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -743.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.432912 (E_RNA) where: Base-Base interactions energy: -501.902 where: short stacking energy: -220.345 Base-Backbone interact. energy: -0.446 local terms energy: -241.084537 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -73.481 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -638.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.806283 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -198.910 Base-Backbone interact. energy: -1.280 local terms energy: -219.260438 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -525.683477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683477 (E_RNA) where: Base-Base interactions energy: -315.369 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.477 local terms energy: -209.837335 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -32.735 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -517.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970721 (E_RNA) where: Base-Base interactions energy: -324.894 where: short stacking energy: -158.042 Base-Backbone interact. energy: 0.744 local terms energy: -193.821006 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -41.252 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -483.873555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873555 (E_RNA) where: Base-Base interactions energy: -299.646 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.479 local terms energy: -183.748872 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -40.354 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -310.355667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.355667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.355667 (E_RNA) where: Base-Base interactions energy: -155.920 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.982 local terms energy: -153.453660 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -14.517 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -214.521860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.521860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.521860 (E_RNA) where: Base-Base interactions energy: -85.154 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.108 local terms energy: -129.259913 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: 1.932 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -249.193888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.193888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.193888 (E_RNA) where: Base-Base interactions energy: -103.415 where: short stacking energy: -62.231 Base-Backbone interact. energy: 0.077 local terms energy: -145.855998 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: 5.176 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -186.055617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.055617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.055617 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -42.066 Base-Backbone interact. energy: 0.084 local terms energy: -131.538534 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: 4.818 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -758.611024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.611024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.611024 (E_RNA) where: Base-Base interactions energy: -499.774 where: short stacking energy: -225.539 Base-Backbone interact. energy: -1.385 local terms energy: -257.452568 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -73.639 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -762.398871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.398871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.398871 (E_RNA) where: Base-Base interactions energy: -501.164 where: short stacking energy: -229.278 Base-Backbone interact. energy: -0.468 local terms energy: -260.766551 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -76.035 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -639.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.149726 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -193.788 Base-Backbone interact. energy: 0.345 local terms energy: -219.078619 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -61.812 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -567.384731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384731 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.314 local terms energy: -212.078133 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -49.475 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -549.850979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850979 (E_RNA) where: Base-Base interactions energy: -346.047 where: short stacking energy: -182.037 Base-Backbone interact. energy: -0.190 local terms energy: -203.614325 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.955 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -460.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.726755 (E_RNA) where: Base-Base interactions energy: -266.133 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.647 local terms energy: -193.947605 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -34.883 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -307.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.534337 (E_RNA) where: Base-Base interactions energy: -147.165 where: short stacking energy: -86.523 Base-Backbone interact. energy: 2.957 local terms energy: -163.325827 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -16.544 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -264.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913399 (E_RNA) where: Base-Base interactions energy: -124.266 where: short stacking energy: -62.050 Base-Backbone interact. energy: 0.807 local terms energy: -141.453962 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: 0.074 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -200.755390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.755390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.755390 (E_RNA) where: Base-Base interactions energy: -76.686 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.276 local terms energy: -123.792888 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: 2.204 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -188.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.090386 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.538 local terms energy: -135.944038 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: 10.728 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -760.209307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.209307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.209307 (E_RNA) where: Base-Base interactions energy: -508.022 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.654 local terms energy: -251.534012 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -76.971 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -759.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.556037 (E_RNA) where: Base-Base interactions energy: -502.948 where: short stacking energy: -227.165 Base-Backbone interact. energy: -1.154 local terms energy: -255.453779 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -75.466 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -618.609727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.609727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609727 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -187.591 Base-Backbone interact. energy: 0.312 local terms energy: -217.428823 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -61.847 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -549.301085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301085 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.414 local terms energy: -203.135621 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.066 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -529.812294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812294 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.168 local terms energy: -195.119197 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -44.363 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -455.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662968 (E_RNA) where: Base-Base interactions energy: -274.187 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.459 local terms energy: -181.017028 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -37.747 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -344.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981089 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -114.229 Base-Backbone interact. energy: 1.890 local terms energy: -171.390198 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -26.491 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -264.211406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.211406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.211406 (E_RNA) where: Base-Base interactions energy: -103.698 where: short stacking energy: -70.133 Base-Backbone interact. energy: -1.638 local terms energy: -158.875180 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -4.150 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -206.140429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140429 (E_RNA) where: Base-Base interactions energy: -96.653 where: short stacking energy: -65.814 Base-Backbone interact. energy: 0.209 local terms energy: -109.696592 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 3.091 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -182.324856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.324856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.324856 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.551 local terms energy: -129.151312 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -4.396 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) out arg RESULTS//1/NNTAS1_HuR-0bc97061_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -751.949558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.949558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.949558 (E_RNA) where: Base-Base interactions energy: -500.766 where: short stacking energy: -229.365 Base-Backbone interact. energy: -0.323 local terms energy: -250.859632 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -77.933 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -761.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.911243 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -231.199 Base-Backbone interact. energy: -0.838 local terms energy: -251.440811 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -72.824 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -640.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.501518 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -190.686 Base-Backbone interact. energy: -0.476 local terms energy: -230.860100 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -56.049 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -578.937320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.937320 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.443 local terms energy: -213.828729 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.357 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -557.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933258 (E_RNA) where: Base-Base interactions energy: -343.987 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.765 local terms energy: -213.180912 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -58.380 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -436.945157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.945157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.945157 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -133.600 Base-Backbone interact. energy: -1.302 local terms energy: -165.084556 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -30.175 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -365.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.009591 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.230 local terms energy: -159.413439 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -22.586 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -238.997433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.997433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.997433 (E_RNA) where: Base-Base interactions energy: -109.799 where: short stacking energy: -75.323 Base-Backbone interact. energy: 0.128 local terms energy: -129.325574 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -4.374 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -199.036642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.036642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036642 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -62.715 Base-Backbone interact. energy: -1.239 local terms energy: -119.031768 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 6.211 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -187.426939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.426939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.426939 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.708 local terms energy: -129.221860 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -1.059 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) DONE DONE DONE DONE