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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL1to50-ff48e0fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3SL1to50-ff48e0fa/inputs/seq.fa: 1 curr_seq: _GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUCCUCAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUCUUGAAUCAACA 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.608344 (E_RNA) where: Base-Base interactions energy: -0.092 where: short stacking energy: -0.092 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -368.077870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077870 (E_RNA) where: Base-Base interactions energy: -170.364 where: short stacking energy: -154.795 Base-Backbone interact. energy: 1.532 local terms energy: -199.245177 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -39.876 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -380.765519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.765519 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.049 local terms energy: -202.721463 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -26.397 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -303.458413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.458413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.458413 (E_RNA) where: Base-Base interactions energy: -121.774 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.269 local terms energy: -181.415547 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -313.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.124973 (E_RNA) where: Base-Base interactions energy: -154.563 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.585 local terms energy: -157.977309 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -23.970 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -279.427577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.427577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.427577 (E_RNA) where: Base-Base interactions energy: -131.634 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.712 local terms energy: -147.081298 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -15.370 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -250.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446685 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.019 local terms energy: -161.773316 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.185 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -246.080351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.080351 (E_RNA) where: Base-Base interactions energy: -2.328 where: short stacking energy: -2.328 Base-Backbone interact. energy: -0.000 local terms energy: -243.752068 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -52.771 tors. eta vs tors. theta energy: -27.927 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.895423 (E_RNA) where: Base-Base interactions energy: -2.327 where: short stacking energy: -2.327 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.894408 (E_RNA) where: Base-Base interactions energy: -2.326 where: short stacking energy: -2.326 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.893370 (E_RNA) where: Base-Base interactions energy: -2.325 where: short stacking energy: -2.325 Base-Backbone interact. energy: -0.000 local terms energy: -243.568130 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -27.927 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: 3 Temperature: 0.900000 Total energy: -380.188380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.188380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.188380 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -121.264 Base-Backbone interact. energy: 0.678 local terms energy: -195.751524 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -33.546 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -367.289619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.289619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.289619 (E_RNA) where: Base-Base interactions energy: -182.153 where: short stacking energy: -157.020 Base-Backbone interact. energy: 1.799 local terms energy: -186.935248 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -39.654 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -323.636234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636234 (E_RNA) where: Base-Base interactions energy: -143.858 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.564 local terms energy: -179.213615 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -313.949576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949576 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.355 local terms energy: -169.452435 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -28.046 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -285.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.645680 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.911 local terms energy: -154.967480 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -13.711 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: 3 Temperature: 1.150000 Total energy: -250.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.072018 (E_RNA) where: Base-Base interactions energy: -105.324 where: short stacking energy: -91.396 Base-Backbone interact. energy: 1.678 local terms energy: -146.426139 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -12.973 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -238.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.008992 (E_RNA) where: Base-Base interactions energy: -125.454 where: short stacking energy: -82.106 Base-Backbone interact. energy: 0.792 local terms energy: -113.347515 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -255.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.988438 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.753 local terms energy: -136.802609 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -7.210 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.408312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408312 (E_RNA) where: Base-Base interactions energy: -85.963 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.387 local terms energy: -138.058176 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -10.216 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -188.251614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251614 (E_RNA) where: Base-Base interactions energy: -65.987 where: short stacking energy: -57.219 Base-Backbone interact. energy: 1.687 local terms energy: -123.951631 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.725 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -384.786494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.786494 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.528 local terms energy: -175.598669 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -21.465 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -393.726405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.726405 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -129.853 Base-Backbone interact. energy: 0.108 local terms energy: -171.380886 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -22.992 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -313.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377191 (E_RNA) where: Base-Base interactions energy: -137.572 where: short stacking energy: -120.020 Base-Backbone interact. energy: 1.074 local terms energy: -176.878799 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -19.418 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -274.024508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024508 (E_RNA) where: Base-Base interactions energy: -121.768 where: short stacking energy: -75.786 Base-Backbone interact. energy: -1.001 local terms energy: -151.254999 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -313.947112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.947112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.947112 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -123.804 Base-Backbone interact. energy: 0.128 local terms energy: -148.398440 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -26.208 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: 4 Temperature: 1.150000 Total energy: -244.939914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.939914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.939914 (E_RNA) where: Base-Base interactions energy: -118.413 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.714 local terms energy: -125.812880 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.316 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -241.506965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506965 (E_RNA) where: Base-Base interactions energy: -98.035 where: short stacking energy: -81.727 Base-Backbone interact. energy: -1.971 local terms energy: -141.500951 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -7.247 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -199.331002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331002 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.204 local terms energy: -115.817244 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -5.940 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -212.443121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443121 (E_RNA) where: Base-Base interactions energy: -86.778 where: short stacking energy: -62.421 Base-Backbone interact. energy: 0.052 local terms energy: -125.716539 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -19.612 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -189.113601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.113601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.113601 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -55.762 Base-Backbone interact. energy: -1.142 local terms energy: -124.095684 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: 1.201 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -470.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.386694 (E_RNA) where: Base-Base interactions energy: -286.102 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.878 local terms energy: -183.407286 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -421.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249199 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.650 local terms energy: -175.568406 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -357.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915149 (E_RNA) where: Base-Base interactions energy: -174.946 where: short stacking energy: -135.050 Base-Backbone interact. energy: 0.750 local terms energy: -183.719690 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -15.248 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -412.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.577559 (E_RNA) where: Base-Base interactions energy: -231.858 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.108 local terms energy: -180.611446 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -294.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.053587 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.242 local terms energy: -141.344390 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -21.011 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -269.634171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.634171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.634171 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.710 local terms energy: -138.474050 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -217.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.715213 (E_RNA) where: Base-Base interactions energy: -74.009 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.468 local terms energy: -143.237818 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -281.263836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.263836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.263836 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -85.077 Base-Backbone interact. energy: 2.876 local terms energy: -136.070699 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -204.754665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.754665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754665 (E_RNA) where: Base-Base interactions energy: -90.594 where: short stacking energy: -75.436 Base-Backbone interact. energy: 1.031 local terms energy: -115.191400 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.670 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -182.174052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.174052 (E_RNA) where: Base-Base interactions energy: -72.608 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.975 local terms energy: -108.591406 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.951 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -508.260306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.260306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260306 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -168.819 Base-Backbone interact. energy: -1.271 local terms energy: -187.423939 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -428.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.125057 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -130.683 Base-Backbone interact. energy: -1.882 local terms energy: -183.266365 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -459.014291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.014291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.014291 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.749 local terms energy: -179.245015 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -33.304 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -333.938934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938934 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -115.720 Base-Backbone interact. energy: 0.257 local terms energy: -171.061017 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -315.383534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383534 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.297 local terms energy: -149.604802 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -17.898 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -305.705540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.705540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.705540 (E_RNA) where: Base-Base interactions energy: -173.906 where: short stacking energy: -104.351 Base-Backbone interact. energy: -1.238 local terms energy: -130.561218 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -249.156186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156186 (E_RNA) where: Base-Base interactions energy: -126.315 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.502 local terms energy: -122.339279 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -4.245 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -202.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.335709 (E_RNA) where: Base-Base interactions energy: -75.731 where: short stacking energy: -60.738 Base-Backbone interact. energy: -1.672 local terms energy: -124.932143 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -216.376565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376565 (E_RNA) where: Base-Base interactions energy: -104.475 where: short stacking energy: -60.027 Base-Backbone interact. energy: 4.263 local terms energy: -116.164425 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 3.749 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -187.361237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.361237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.361237 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -49.572 Base-Backbone interact. energy: 4.498 local terms energy: -116.775632 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: 2.871 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -485.614122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.614122 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -163.431 Base-Backbone interact. energy: 1.218 local terms energy: -185.291441 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -35.057 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -511.652413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652413 (E_RNA) where: Base-Base interactions energy: -315.077 where: short stacking energy: -164.063 Base-Backbone interact. energy: 0.649 local terms energy: -197.225151 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -418.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.877241 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.842 local terms energy: -176.055864 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -32.429 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -404.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.274350 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -126.835 Base-Backbone interact. energy: 2.184 local terms energy: -167.665599 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -31.134 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -288.717832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.717832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.717832 (E_RNA) where: Base-Base interactions energy: -154.190 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.183 local terms energy: -134.344336 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -20.162 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -377.573434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.573434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.573434 (E_RNA) where: Base-Base interactions energy: -216.067 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.337 local terms energy: -161.168912 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -18.456 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -224.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.240772 (E_RNA) where: Base-Base interactions energy: -91.350 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.522 local terms energy: -132.367885 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -3.081 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -249.212862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.212862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.212862 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -70.496 Base-Backbone interact. energy: -0.746 local terms energy: -127.766003 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -2.693 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -209.129898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129898 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.806 local terms energy: -137.259100 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -6.631 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -195.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.024429 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -69.258 Base-Backbone interact. energy: 4.091 local terms energy: -127.439555 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -2.314 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -535.416417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416417 (E_RNA) where: Base-Base interactions energy: -337.398 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.384 local terms energy: -197.634350 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -42.873 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -471.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516170 (E_RNA) where: Base-Base interactions energy: -287.662 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.192 local terms energy: -183.662743 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -31.507 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -424.830867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.830867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.830867 (E_RNA) where: Base-Base interactions energy: -246.558 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.298 local terms energy: -177.975101 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -398.998835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.998835 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.293 local terms energy: -167.757898 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -30.953 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -394.215984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.215984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.215984 (E_RNA) where: Base-Base interactions energy: -232.660 where: short stacking energy: -116.074 Base-Backbone interact. energy: 1.171 local terms energy: -162.727262 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -19.658 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: 8 Temperature: 1.150000 Total energy: -284.420900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.420900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.420900 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -116.530 Base-Backbone interact. energy: 0.738 local terms energy: -148.857717 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -298.674845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.674845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.674845 (E_RNA) where: Base-Base interactions energy: -159.417 where: short stacking energy: -75.245 Base-Backbone interact. energy: 0.318 local terms energy: -139.575460 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -14.415 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -207.762513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.762513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.762513 (E_RNA) where: Base-Base interactions energy: -76.717 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.087 local terms energy: -130.957612 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -10.388 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -200.527854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.527854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.527854 (E_RNA) where: Base-Base interactions energy: -83.424 where: short stacking energy: -49.465 Base-Backbone interact. energy: 1.591 local terms energy: -118.694521 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: 2.065 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -181.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.303086 (E_RNA) where: Base-Base interactions energy: -70.527 where: short stacking energy: -62.033 Base-Backbone interact. energy: 1.084 local terms energy: -111.859893 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -533.183759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183759 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.374 local terms energy: -181.801983 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.003037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003037 (E_RNA) where: Base-Base interactions energy: -313.927 where: short stacking energy: -163.717 Base-Backbone interact. energy: 0.454 local terms energy: -170.530101 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -34.957 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -454.232494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.232494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232494 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.454 local terms energy: -180.987381 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -24.045 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -427.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.316481 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -138.839 Base-Backbone interact. energy: 0.012 local terms energy: -169.312283 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.069 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -365.972725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.972725 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -112.366 Base-Backbone interact. energy: -1.279 local terms energy: -155.343303 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -24.956 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -329.407214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407214 (E_RNA) where: Base-Base interactions energy: -176.327 where: short stacking energy: -102.424 Base-Backbone interact. energy: -1.397 local terms energy: -151.683913 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -12.646 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -223.684653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.684653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684653 (E_RNA) where: Base-Base interactions energy: -84.016 where: short stacking energy: -80.973 Base-Backbone interact. energy: -1.053 local terms energy: -138.615865 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -227.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.515025 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.323 local terms energy: -137.020694 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -17.983 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -206.600365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.600365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.600365 (E_RNA) where: Base-Base interactions energy: -90.627 where: short stacking energy: -56.034 Base-Backbone interact. energy: 0.440 local terms energy: -116.413518 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: 4.144 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: 9 Temperature: 1.350000 Total energy: -211.430248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.430248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.430248 (E_RNA) where: Base-Base interactions energy: -96.256 where: short stacking energy: -77.151 Base-Backbone interact. energy: 0.440 local terms energy: -115.613884 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -543.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522361 (E_RNA) where: Base-Base interactions energy: -353.393 where: short stacking energy: -166.371 Base-Backbone interact. energy: -1.856 local terms energy: -188.272948 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -43.540 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -506.209145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209145 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -158.678 Base-Backbone interact. energy: 0.671 local terms energy: -188.154953 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.753 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -468.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.439445 (E_RNA) where: Base-Base interactions energy: -295.990 where: short stacking energy: -156.748 Base-Backbone interact. energy: -1.069 local terms energy: -171.380422 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -442.775651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.775651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775651 (E_RNA) where: Base-Base interactions energy: -269.843 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.808 local terms energy: -172.124891 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -25.961 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -343.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.646743 (E_RNA) where: Base-Base interactions energy: -183.658 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.103 local terms energy: -159.885481 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -321.788340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.788340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.788340 (E_RNA) where: Base-Base interactions energy: -172.795 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.989 local terms energy: -148.004821 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -27.992 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -211.951299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951299 (E_RNA) where: Base-Base interactions energy: -79.906 where: short stacking energy: -53.009 Base-Backbone interact. energy: 1.160 local terms energy: -133.205836 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -21.399 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -196.389209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.389209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389209 (E_RNA) where: Base-Base interactions energy: -58.763 where: short stacking energy: -53.203 Base-Backbone interact. energy: 0.478 local terms energy: -138.103782 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -1.357 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -211.970969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970969 (E_RNA) where: Base-Base interactions energy: -79.947 where: short stacking energy: -47.655 Base-Backbone interact. energy: -1.449 local terms energy: -130.574366 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -5.623 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -188.074834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.074834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.074834 (E_RNA) where: Base-Base interactions energy: -79.394 where: short stacking energy: -69.665 Base-Backbone interact. energy: 0.689 local terms energy: -109.369929 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.757 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -552.630441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.630441 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -173.822 Base-Backbone interact. energy: -1.955 local terms energy: -188.566841 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -40.259 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -503.117156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117156 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.278 local terms energy: -189.000845 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -43.362 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -475.869168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.869168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869168 (E_RNA) where: Base-Base interactions energy: -284.489 where: short stacking energy: -157.436 Base-Backbone interact. energy: 0.049 local terms energy: -191.429050 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -494.745230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745230 (E_RNA) where: Base-Base interactions energy: -307.106 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.350 local terms energy: -187.289104 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -42.479 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: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -361.724669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.724669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724669 (E_RNA) where: Base-Base interactions energy: -217.609 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.078 local terms energy: -144.038247 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -26.186 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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -331.179359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.179359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.179359 (E_RNA) where: Base-Base interactions energy: -180.789 where: short stacking energy: -110.556 Base-Backbone interact. energy: -1.046 local terms energy: -149.344751 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -24.602 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -233.723693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.723693 (E_RNA) where: Base-Base interactions energy: -95.779 where: short stacking energy: -88.124 Base-Backbone interact. energy: -1.624 local terms energy: -136.320890 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -12.538 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -219.818612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.818612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.818612 (E_RNA) where: Base-Base interactions energy: -100.725 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.764 local terms energy: -118.330437 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -0.581 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -216.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139694 (E_RNA) where: Base-Base interactions energy: -99.471 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.431 local terms energy: -116.237743 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -3.696 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -204.574237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.574237 (E_RNA) where: Base-Base interactions energy: -69.923 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.845 local terms energy: -133.806194 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -7.927 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -549.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.186689 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.258 local terms energy: -189.560470 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -521.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913406 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -168.056 Base-Backbone interact. energy: 0.272 local terms energy: -185.773241 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -38.944 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -498.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346102 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.194 local terms energy: -189.041316 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -33.313 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -463.880057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880057 (E_RNA) where: Base-Base interactions energy: -280.697 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.631 local terms energy: -182.551959 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.138 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -382.553536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553536 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -119.687 Base-Backbone interact. energy: -1.334 local terms energy: -160.030109 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -370.065709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065709 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.213 local terms energy: -162.030200 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.776 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -235.953510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.953510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.953510 (E_RNA) where: Base-Base interactions energy: -99.206 where: short stacking energy: -65.986 Base-Backbone interact. energy: -0.135 local terms energy: -136.612890 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -3.256 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -212.736633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.736633 (E_RNA) where: Base-Base interactions energy: -87.078 where: short stacking energy: -69.531 Base-Backbone interact. energy: -1.053 local terms energy: -124.605464 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.412 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -206.738092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.738092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.738092 (E_RNA) where: Base-Base interactions energy: -83.729 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.155 local terms energy: -122.854556 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -12.229 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -181.878747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.878747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.878747 (E_RNA) where: Base-Base interactions energy: -62.591 where: short stacking energy: -41.679 Base-Backbone interact. energy: 0.496 local terms energy: -119.783523 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: 10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -549.592640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592640 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -169.869 Base-Backbone interact. energy: -1.374 local terms energy: -196.013415 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.183 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -549.792892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.792892 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.937 local terms energy: -192.724701 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -41.399 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -508.114565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.114565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114565 (E_RNA) where: Base-Base interactions energy: -326.264 where: short stacking energy: -168.617 Base-Backbone interact. energy: -1.089 local terms energy: -180.761707 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -42.532 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: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -448.619766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.619766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.619766 (E_RNA) where: Base-Base interactions energy: -268.572 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.396 local terms energy: -179.652121 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -34.000 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -442.025876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.025876 (E_RNA) where: Base-Base interactions energy: -271.249 where: short stacking energy: -144.194 Base-Backbone interact. energy: -1.732 local terms energy: -169.044870 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -32.546 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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -379.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.781599 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -117.679 Base-Backbone interact. energy: 0.930 local terms energy: -166.567592 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -24.700 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -350.818803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.818803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.818803 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.354 local terms energy: -144.453384 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -254.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.312795 (E_RNA) where: Base-Base interactions energy: -132.706 where: short stacking energy: -92.322 Base-Backbone interact. energy: 5.367 local terms energy: -126.973368 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.166 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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -191.981634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.981634 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -53.200 Base-Backbone interact. energy: 1.985 local terms energy: -134.054527 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -4.086 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -184.536274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.536274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.536274 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.329 local terms energy: -116.097229 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: 1.108 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -528.778079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778079 (E_RNA) where: Base-Base interactions energy: -342.291 where: short stacking energy: -178.175 Base-Backbone interact. energy: -0.609 local terms energy: -185.877938 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -38.059 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -569.102877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102877 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.166 local terms energy: -187.019273 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -476.440771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440771 (E_RNA) where: Base-Base interactions energy: -283.664 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.415 local terms energy: -192.362571 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -443.416118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.416118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.416118 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -145.768 Base-Backbone interact. energy: -1.196 local terms energy: -179.566890 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -436.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.027676 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.631 local terms energy: -179.804392 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -35.585 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -414.788251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.788251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.788251 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -120.130 Base-Backbone interact. energy: -1.306 local terms energy: -149.016343 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -23.496 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -392.280969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280969 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.590 local terms energy: -150.593153 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -235.750859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.750859 (E_RNA) where: Base-Base interactions energy: -91.476 where: short stacking energy: -76.000 Base-Backbone interact. energy: -1.642 local terms energy: -142.633190 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -17.779 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -208.393664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393664 (E_RNA) where: Base-Base interactions energy: -96.052 where: short stacking energy: -54.027 Base-Backbone interact. energy: 3.395 local terms energy: -115.736710 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: 6.921 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -181.634443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.634443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.634443 (E_RNA) where: Base-Base interactions energy: -56.128 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.813 local terms energy: -124.693571 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -535.791339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791339 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.353 local terms energy: -173.127522 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.890 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -586.374709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374709 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -183.924 Base-Backbone interact. energy: -1.005 local terms energy: -195.678155 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -473.216298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.216298 (E_RNA) where: Base-Base interactions energy: -282.134 where: short stacking energy: -161.308 Base-Backbone interact. energy: 0.018 local terms energy: -191.100486 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -448.615511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.615511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.615511 (E_RNA) where: Base-Base interactions energy: -261.178 where: short stacking energy: -130.423 Base-Backbone interact. energy: -1.526 local terms energy: -185.911326 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -35.229 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -406.642976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.642976 (E_RNA) where: Base-Base interactions energy: -231.337 where: short stacking energy: -126.280 Base-Backbone interact. energy: 0.651 local terms energy: -175.956645 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -35.054 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -426.178100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.178100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.178100 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -122.276 Base-Backbone interact. energy: -1.716 local terms energy: -156.985492 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -27.738 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -390.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705041 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -119.443 Base-Backbone interact. energy: -1.463 local terms energy: -140.766569 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -12.676 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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -225.236909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.236909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.236909 (E_RNA) where: Base-Base interactions energy: -93.186 where: short stacking energy: -92.889 Base-Backbone interact. energy: -0.912 local terms energy: -131.139060 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -5.402 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -189.773134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.773134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.773134 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -52.834 Base-Backbone interact. energy: 1.571 local terms energy: -126.529587 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -3.036 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -238.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168558 (E_RNA) where: Base-Base interactions energy: -119.709 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.009 local terms energy: -118.468845 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -620.355257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.355257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.355257 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -192.670 Base-Backbone interact. energy: 0.119 local terms energy: -209.827279 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -54.959 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.073186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.073186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073186 (E_RNA) where: Base-Base interactions energy: -346.469 where: short stacking energy: -151.614 Base-Backbone interact. energy: 1.482 local terms energy: -187.085531 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -33.240 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: 16 Temperature: 1.000000 Total energy: -496.809973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809973 (E_RNA) where: Base-Base interactions energy: -307.888 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.113 local terms energy: -188.809068 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -39.059 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -466.728138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728138 (E_RNA) where: Base-Base interactions energy: -283.674 where: short stacking energy: -141.484 Base-Backbone interact. energy: 0.530 local terms energy: -183.583595 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -33.787 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: 16 Temperature: 1.100000 Total energy: -440.049892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.049892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.049892 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.223 local terms energy: -174.323370 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -28.231 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -444.313237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313237 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.753 local terms energy: -145.357648 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -19.071 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -368.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.200906 (E_RNA) where: Base-Base interactions energy: -227.702 where: short stacking energy: -115.997 Base-Backbone interact. energy: 1.490 local terms energy: -141.988706 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -17.351 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -211.862574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.862574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.862574 (E_RNA) where: Base-Base interactions energy: -80.738 where: short stacking energy: -64.381 Base-Backbone interact. energy: -1.272 local terms energy: -129.852568 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -10.870 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -197.749063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.749063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.749063 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -73.694 Base-Backbone interact. energy: 2.036 local terms energy: -122.117121 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -1.994 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -182.722525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.722525 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -49.244 Base-Backbone interact. energy: -0.619 local terms energy: -113.654068 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -0.213 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -617.533660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.533660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.533660 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -186.023 Base-Backbone interact. energy: -1.165 local terms energy: -203.130095 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.927858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927858 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.330 local terms energy: -193.241773 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -38.520 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.445047 (E_RNA) where: Base-Base interactions energy: -335.353 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.453 local terms energy: -197.639019 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -47.306 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -480.232854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232854 (E_RNA) where: Base-Base interactions energy: -308.542 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.365 local terms energy: -171.324894 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -32.027 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -458.618060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.618060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.618060 (E_RNA) where: Base-Base interactions energy: -301.326 where: short stacking energy: -153.600 Base-Backbone interact. energy: -1.195 local terms energy: -156.096508 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -32.743 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -461.173579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.173579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.173579 (E_RNA) where: Base-Base interactions energy: -281.716 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.253 local terms energy: -179.711093 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -35.589 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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -373.944429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.944429 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -97.907 Base-Backbone interact. energy: -2.288 local terms energy: -142.321861 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -10.670 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -206.158806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.158806 (E_RNA) where: Base-Base interactions energy: -71.542 where: short stacking energy: -57.237 Base-Backbone interact. energy: -1.334 local terms energy: -133.282061 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: 11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -190.701796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.701796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.701796 (E_RNA) where: Base-Base interactions energy: -67.516 where: short stacking energy: -53.702 Base-Backbone interact. energy: -1.741 local terms energy: -121.444427 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 8.054 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -193.089898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.089898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089898 (E_RNA) where: Base-Base interactions energy: -59.615 where: short stacking energy: -53.175 Base-Backbone interact. energy: -0.916 local terms energy: -132.558630 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -647.674685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.674685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.674685 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -201.074 Base-Backbone interact. energy: -2.847 local terms energy: -214.802377 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -54.131 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -543.596118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596118 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -184.260 Base-Backbone interact. energy: 1.657 local terms energy: -190.329576 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -41.058 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -483.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.239952 (E_RNA) where: Base-Base interactions energy: -309.652 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.893 local terms energy: -172.695298 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -31.714 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -479.118126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.118126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.118126 (E_RNA) where: Base-Base interactions energy: -294.617 where: short stacking energy: -146.366 Base-Backbone interact. energy: 0.291 local terms energy: -184.791941 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -31.937 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -476.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.573233 (E_RNA) where: Base-Base interactions energy: -302.021 where: short stacking energy: -152.608 Base-Backbone interact. energy: -1.344 local terms energy: -173.208600 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -35.908 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: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.162841 (E_RNA) where: Base-Base interactions energy: -318.108 where: short stacking energy: -125.256 Base-Backbone interact. energy: 1.196 local terms energy: -162.250977 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -31.483 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: 18 Temperature: 1.200000 Total energy: -384.182678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.182678 (E_RNA) where: Base-Base interactions energy: -250.178 where: short stacking energy: -118.001 Base-Backbone interact. energy: -2.083 local terms energy: -131.922192 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -13.459 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -223.507864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507864 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.874 local terms energy: -141.501211 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -7.640 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -209.088205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088205 (E_RNA) where: Base-Base interactions energy: -93.226 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.499 local terms energy: -115.362915 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -5.334 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -175.069561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.069561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.069561 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -57.761 Base-Backbone interact. energy: -1.655 local terms energy: -110.306810 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: 3.699 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: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -617.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.008973 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.347 local terms energy: -207.009823 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -47.632 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -536.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172060 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -164.342 Base-Backbone interact. energy: -1.319 local terms energy: -190.560636 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -494.525495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525495 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -167.431 Base-Backbone interact. energy: -2.318 local terms energy: -184.561498 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.419446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.419446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.419446 (E_RNA) where: Base-Base interactions energy: -316.666 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.647 local terms energy: -195.106211 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.545889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.545889 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -134.939 Base-Backbone interact. energy: 1.816 local terms energy: -164.537695 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -24.227 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -493.274557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274557 (E_RNA) where: Base-Base interactions energy: -328.999 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.898 local terms energy: -163.377012 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -396.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.421054 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.606 local terms energy: -163.887041 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -212.570005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570005 (E_RNA) where: Base-Base interactions energy: -89.693 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.746 local terms energy: -122.130988 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -8.472 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -190.645044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.645044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645044 (E_RNA) where: Base-Base interactions energy: -64.610 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.136 local terms energy: -125.899102 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 8.210 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -221.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.735318 (E_RNA) where: Base-Base interactions energy: -96.623 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.652 local terms energy: -124.459929 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -614.196990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.196990 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -186.732 Base-Backbone interact. energy: -0.120 local terms energy: -204.294486 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.414 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: 20 Temperature: 0.950000 Total energy: -511.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330383 (E_RNA) where: Base-Base interactions energy: -332.534 where: short stacking energy: -149.263 Base-Backbone interact. energy: 0.109 local terms energy: -178.905411 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -559.857629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857629 (E_RNA) where: Base-Base interactions energy: -365.866 where: short stacking energy: -168.120 Base-Backbone interact. energy: -1.630 local terms energy: -192.361634 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -42.604 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: 20 Temperature: 1.050000 Total energy: -473.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347083 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -167.075 Base-Backbone interact. energy: -1.438 local terms energy: -179.331958 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -40.498 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -532.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606937 (E_RNA) where: Base-Base interactions energy: -358.175 where: short stacking energy: -164.069 Base-Backbone interact. energy: -1.590 local terms energy: -172.841828 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -436.249907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.249907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.249907 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -126.218 Base-Backbone interact. energy: 3.091 local terms energy: -154.031692 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -24.969 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -388.739845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739845 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -114.978 Base-Backbone interact. energy: 0.598 local terms energy: -135.917015 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -20.500 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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -213.748885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.748885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.748885 (E_RNA) where: Base-Base interactions energy: -83.627 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.319 local terms energy: -129.803531 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -16.586 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -215.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.713862 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.932 local terms energy: -118.758298 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -4.777 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -203.607884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.607884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.607884 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.773 local terms energy: -120.896612 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -627.678818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.678818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.678818 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.831 local terms energy: -217.262047 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -593.868245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868245 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -187.762 Base-Backbone interact. energy: -0.508 local terms energy: -195.442102 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -48.409 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -514.272777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.272777 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -155.885 Base-Backbone interact. energy: 0.831 local terms energy: -185.086764 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -33.320 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -555.968003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968003 (E_RNA) where: Base-Base interactions energy: -353.471 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.529 local terms energy: -201.967709 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -48.711 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -446.210891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210891 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.838 local terms energy: -178.641444 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -463.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.022422 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -142.559 Base-Backbone interact. energy: 0.330 local terms energy: -161.633501 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -31.959 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -392.430128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430128 (E_RNA) where: Base-Base interactions energy: -234.553 where: short stacking energy: -99.375 Base-Backbone interact. energy: 0.272 local terms energy: -158.149172 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -19.369 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -224.982548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.982548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982548 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.212 local terms energy: -138.462000 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -14.031 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -207.531257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.531257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.531257 (E_RNA) where: Base-Base interactions energy: -90.738 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.616 local terms energy: -116.177282 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -0.693 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -205.704831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.704831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.704831 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.688 local terms energy: -132.540088 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: 0.088 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -614.740412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.740412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740412 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -166.179 Base-Backbone interact. energy: -1.824 local terms energy: -194.497264 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.164 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -586.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993075 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -198.145 Base-Backbone interact. energy: -1.783 local terms energy: -202.866308 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -550.199514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199514 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.453 local terms energy: -190.110646 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -53.620 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -461.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301969 (E_RNA) where: Base-Base interactions energy: -277.143 where: short stacking energy: -139.741 Base-Backbone interact. energy: -1.767 local terms energy: -182.391885 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -34.116 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -480.558009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558009 (E_RNA) where: Base-Base interactions energy: -305.375 where: short stacking energy: -145.944 Base-Backbone interact. energy: 5.645 local terms energy: -180.828031 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -33.164 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -429.482854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.482854 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.486 local terms energy: -167.732637 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -413.681906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.681906 (E_RNA) where: Base-Base interactions energy: -261.439 where: short stacking energy: -115.134 Base-Backbone interact. energy: 0.190 local terms energy: -152.432543 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -23.464 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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -229.928271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.928271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.928271 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.190 local terms energy: -132.737830 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -27.189 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -195.594529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.594529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.594529 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -61.359 Base-Backbone interact. energy: 1.620 local terms energy: -104.176111 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: 9.217 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -174.772459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.772459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.772459 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -44.530 Base-Backbone interact. energy: -1.490 local terms energy: -109.581052 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: 4.700 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: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -623.397964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.397964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.397964 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -182.648 Base-Backbone interact. energy: -0.740 local terms energy: -195.130161 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -599.910694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910694 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -195.745 Base-Backbone interact. energy: -0.880 local terms energy: -204.656377 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -54.112 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -556.363538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363538 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -178.838 Base-Backbone interact. energy: -0.133 local terms energy: -192.962965 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -525.650228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.650228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.650228 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -163.660 Base-Backbone interact. energy: 0.125 local terms energy: -190.663688 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -43.786 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -449.260796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.260796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260796 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.021 local terms energy: -184.168277 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -39.977 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -428.370908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.370908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.370908 (E_RNA) where: Base-Base interactions energy: -258.865 where: short stacking energy: -133.062 Base-Backbone interact. energy: 0.949 local terms energy: -170.454168 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -30.542 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -471.830200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.830200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.830200 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -129.232 Base-Backbone interact. energy: 1.831 local terms energy: -164.651349 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -20.311 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -283.378655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.378655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.378655 (E_RNA) where: Base-Base interactions energy: -148.321 where: short stacking energy: -67.211 Base-Backbone interact. energy: -1.578 local terms energy: -133.479732 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.955 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -187.323862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.323862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323862 (E_RNA) where: Base-Base interactions energy: -67.588 where: short stacking energy: -44.976 Base-Backbone interact. energy: 1.691 local terms energy: -121.427367 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: 3.918 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -193.708794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.708794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.708794 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.641 local terms energy: -124.793485 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -7.745 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -633.437934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.437934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.437934 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -195.226 Base-Backbone interact. energy: -0.751 local terms energy: -220.881123 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -55.533 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: 24 Temperature: 0.950000 Total energy: -578.820493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820493 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.975 local terms energy: -206.821251 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.095234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.095234 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -160.914 Base-Backbone interact. energy: 3.023 local terms energy: -201.398429 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.154661 (E_RNA) where: Base-Base interactions energy: -349.135 where: short stacking energy: -142.777 Base-Backbone interact. energy: -1.146 local terms energy: -166.874037 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -33.986 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -448.848850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.848850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.848850 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -138.219 Base-Backbone interact. energy: -1.038 local terms energy: -186.450788 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -37.227 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -425.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.276958 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -135.451 Base-Backbone interact. energy: 0.465 local terms energy: -157.388942 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -494.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223811 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.389 local terms energy: -159.394720 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -308.408512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.408512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.408512 (E_RNA) where: Base-Base interactions energy: -162.046 where: short stacking energy: -78.440 Base-Backbone interact. energy: 1.693 local terms energy: -148.055521 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -13.810 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -197.598163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.598163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.598163 (E_RNA) where: Base-Base interactions energy: -73.273 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.827 local terms energy: -123.498913 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -2.689 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -200.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.339138 (E_RNA) where: Base-Base interactions energy: -84.851 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.925 local terms energy: -114.562699 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.103 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -624.832234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.832234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.832234 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -176.085 Base-Backbone interact. energy: -1.125 local terms energy: -211.693828 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.398 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -598.423294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423294 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -190.984 Base-Backbone interact. energy: -2.182 local terms energy: -210.785194 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -55.754 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -541.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140717 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -153.217 Base-Backbone interact. energy: -1.448 local terms energy: -181.583062 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -35.840 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -521.980307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980307 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -144.743 Base-Backbone interact. energy: -2.834 local terms energy: -176.153242 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -37.246 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -426.849742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.849742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.849742 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -119.995 Base-Backbone interact. energy: -1.222 local terms energy: -173.439548 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -524.812718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.812718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812718 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -151.793 Base-Backbone interact. energy: -1.132 local terms energy: -165.121839 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -31.932 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -414.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.127133 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.212 local terms energy: -168.691362 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -30.332 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -319.291405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.291405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.291405 (E_RNA) where: Base-Base interactions energy: -178.515 where: short stacking energy: -104.183 Base-Backbone interact. energy: 0.340 local terms energy: -141.116910 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -20.962 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: 25 Temperature: 1.300000 Total energy: -221.989647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989647 (E_RNA) where: Base-Base interactions energy: -101.509 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.620 local terms energy: -119.861048 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: 1.837 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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -185.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.068223 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -60.888 Base-Backbone interact. energy: 1.553 local terms energy: -119.025159 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -5.162 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -639.379973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.379973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.379973 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -221.206 Base-Backbone interact. energy: -1.744 local terms energy: -230.924537 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -64.573 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -604.335451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335451 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.014 local terms energy: -197.731790 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -578.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839069 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.179 local terms energy: -202.072081 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -46.529 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -509.521029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521029 (E_RNA) where: Base-Base interactions energy: -340.772 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.782 local terms energy: -167.967145 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.242269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.242269 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.639 local terms energy: -157.890952 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -33.310 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -436.862682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.862682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862682 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.099 local terms energy: -171.589497 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -29.379 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -396.072762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.072762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072762 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -111.462 Base-Backbone interact. energy: -1.029 local terms energy: -159.039894 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -25.511 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -304.206662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.206662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206662 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.729 local terms energy: -146.678396 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -9.772 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -217.988378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.988378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.988378 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -68.660 Base-Backbone interact. energy: 4.565 local terms energy: -124.971903 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -2.223 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -198.367374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.367374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.367374 (E_RNA) where: Base-Base interactions energy: -82.059 where: short stacking energy: -59.305 Base-Backbone interact. energy: 1.749 local terms energy: -118.056851 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: 0.635 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -627.060515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.060515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.060515 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -197.305 Base-Backbone interact. energy: -0.524 local terms energy: -231.969141 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -59.801 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.782890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782890 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -184.054 Base-Backbone interact. energy: -0.572 local terms energy: -200.928881 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -583.434654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434654 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -168.207 Base-Backbone interact. energy: -1.454 local terms energy: -202.871291 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -552.063092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063092 (E_RNA) where: Base-Base interactions energy: -365.804 where: short stacking energy: -146.453 Base-Backbone interact. energy: -1.003 local terms energy: -185.255354 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -39.527 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -502.740694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740694 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -152.412 Base-Backbone interact. energy: -1.069 local terms energy: -178.795465 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -34.901 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -438.492848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.492848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.492848 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.304 local terms energy: -165.580920 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -31.208 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -441.625220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.625220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.625220 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -138.700 Base-Backbone interact. energy: 3.104 local terms energy: -150.580646 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -337.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.470593 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -106.377 Base-Backbone interact. energy: 1.471 local terms energy: -149.814768 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -19.789 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -177.946233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.946233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.946233 (E_RNA) where: Base-Base interactions energy: -66.991 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.347 local terms energy: -110.608111 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.510 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -192.378724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.378724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.378724 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -56.083 Base-Backbone interact. energy: -0.646 local terms energy: -115.612396 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -7.966 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -614.357194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.357194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.357194 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -173.464 Base-Backbone interact. energy: 0.477 local terms energy: -204.473322 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -631.620548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.620548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.620548 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -209.868 Base-Backbone interact. energy: 0.197 local terms energy: -229.986214 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -32.650 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -587.385792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385792 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.839 local terms energy: -187.566213 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -545.624952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.624952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624952 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -160.695 Base-Backbone interact. energy: 0.478 local terms energy: -193.389203 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -41.982 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -520.719558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719558 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -142.648 Base-Backbone interact. energy: -1.024 local terms energy: -165.622436 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -395.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.579769 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -122.810 Base-Backbone interact. energy: 0.606 local terms energy: -157.926078 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -417.603542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.603542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.603542 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.565 local terms energy: -156.225181 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -321.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.092621 (E_RNA) where: Base-Base interactions energy: -171.872 where: short stacking energy: -89.883 Base-Backbone interact. energy: 2.206 local terms energy: -151.426838 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -14.796 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -191.687598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.687598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.687598 (E_RNA) where: Base-Base interactions energy: -75.020 where: short stacking energy: -60.713 Base-Backbone interact. energy: 4.369 local terms energy: -121.036259 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: 2.348 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -187.731795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.731795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.731795 (E_RNA) where: Base-Base interactions energy: -77.371 where: short stacking energy: -72.934 Base-Backbone interact. energy: 1.382 local terms energy: -111.742872 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 4.653 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -607.252118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.252118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252118 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -183.658 Base-Backbone interact. energy: -0.865 local terms energy: -199.206911 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -601.495641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495641 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -168.904 Base-Backbone interact. energy: -2.050 local terms energy: -204.287448 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -46.375 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -604.922060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922060 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -197.935 Base-Backbone interact. energy: -1.512 local terms energy: -220.746638 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -57.739 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.566558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566558 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -136.114 Base-Backbone interact. energy: 0.150 local terms energy: -178.738929 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -39.699 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468925 (E_RNA) where: Base-Base interactions energy: -336.932 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.889 local terms energy: -182.648263 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.228 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -413.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.652587 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.501 local terms energy: -154.798874 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -417.480383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.480383 (E_RNA) where: Base-Base interactions energy: -277.109 where: short stacking energy: -111.198 Base-Backbone interact. energy: 1.362 local terms energy: -141.733313 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -16.476 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -324.415879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.415879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.415879 (E_RNA) where: Base-Base interactions energy: -179.348 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.439 local terms energy: -144.628008 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -12.939 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -189.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.529485 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.023 local terms energy: -123.563155 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -3.504 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -177.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.640002 (E_RNA) where: Base-Base interactions energy: -72.954 where: short stacking energy: -61.564 Base-Backbone interact. energy: -1.347 local terms energy: -103.339160 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 9.109 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -624.117682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.117682 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.411 local terms energy: -206.021538 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -618.796935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.796935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.796935 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -183.905 Base-Backbone interact. energy: -1.253 local terms energy: -196.690737 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -42.654 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -604.280986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280986 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -198.026 Base-Backbone interact. energy: -1.890 local terms energy: -205.632314 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -53.203 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.702819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702819 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -153.438 Base-Backbone interact. energy: 2.006 local terms energy: -179.577081 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -36.730 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -550.431840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431840 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.709 local terms energy: -198.915879 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -46.636 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -390.776952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776952 (E_RNA) where: Base-Base interactions energy: -233.874 where: short stacking energy: -110.682 Base-Backbone interact. energy: 0.077 local terms energy: -156.979333 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -15.506 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -425.847671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.847671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.847671 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.893 local terms energy: -170.588970 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -321.772661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.772661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.772661 (E_RNA) where: Base-Base interactions energy: -176.125 where: short stacking energy: -95.255 Base-Backbone interact. energy: 0.220 local terms energy: -145.867161 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -19.034 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -176.815737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.815737 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.332 local terms energy: -121.254558 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: 9.459 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -169.499399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.499399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.499399 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -49.621 Base-Backbone interact. energy: 0.508 local terms energy: -116.596898 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: 7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -616.289285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.289285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.289285 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -175.139 Base-Backbone interact. energy: -1.442 local terms energy: -195.912592 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -40.361 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -624.683155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.683155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.683155 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -174.851 Base-Backbone interact. energy: 0.793 local terms energy: -205.503987 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -621.870884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.870884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.870884 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -201.404 Base-Backbone interact. energy: -1.938 local terms energy: -206.536836 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -54.143 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: 31 Temperature: 1.050000 Total energy: -546.882913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.882913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882913 (E_RNA) where: Base-Base interactions energy: -343.212 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.758 local terms energy: -202.913004 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -51.269 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.881060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881060 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -156.273 Base-Backbone interact. energy: -1.107 local terms energy: -170.385374 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -35.915 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -404.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.009532 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -126.858 Base-Backbone interact. energy: 0.651 local terms energy: -151.657174 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -22.262 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -420.063071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.063071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.063071 (E_RNA) where: Base-Base interactions energy: -264.764 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.315 local terms energy: -153.984234 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -25.141 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -336.099552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.099552 (E_RNA) where: Base-Base interactions energy: -191.569 where: short stacking energy: -92.935 Base-Backbone interact. energy: -1.039 local terms energy: -143.491627 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -19.660 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -194.595583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.595583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.595583 (E_RNA) where: Base-Base interactions energy: -85.143 where: short stacking energy: -69.464 Base-Backbone interact. energy: 0.257 local terms energy: -109.709424 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -0.795 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -198.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.987318 (E_RNA) where: Base-Base interactions energy: -83.787 where: short stacking energy: -68.894 Base-Backbone interact. energy: 0.150 local terms energy: -115.350447 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.555283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.555283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555283 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -165.803 Base-Backbone interact. energy: 0.070 local terms energy: -205.236317 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.508 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -606.008395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008395 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -160.613 Base-Backbone interact. energy: -2.081 local terms energy: -183.218244 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -624.618919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.618919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.618919 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -203.676 Base-Backbone interact. energy: -2.368 local terms energy: -209.990164 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -29.758 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.502012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502012 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -165.254 Base-Backbone interact. energy: 2.386 local terms energy: -193.869004 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -48.392 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -497.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732340 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.921 local terms energy: -165.475151 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -390.404524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404524 (E_RNA) where: Base-Base interactions energy: -233.712 where: short stacking energy: -110.063 Base-Backbone interact. energy: -1.503 local terms energy: -155.189718 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -22.670 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -396.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.062465 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -108.576 Base-Backbone interact. energy: 0.498 local terms energy: -152.886845 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -330.885211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.885211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.885211 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -105.528 Base-Backbone interact. energy: -1.454 local terms energy: -141.829910 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -28.908 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -207.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.371957 (E_RNA) where: Base-Base interactions energy: -92.481 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.470 local terms energy: -114.421188 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -14.901 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -178.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.659377 (E_RNA) where: Base-Base interactions energy: -62.103 where: short stacking energy: -58.707 Base-Backbone interact. energy: 2.072 local terms energy: -118.628556 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.951 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -603.232421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232421 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -172.693 Base-Backbone interact. energy: 0.179 local terms energy: -207.499300 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -649.828705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.828705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.828705 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -217.082 Base-Backbone interact. energy: -2.618 local terms energy: -211.253068 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -61.156 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -611.110183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.110183 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -197.147 Base-Backbone interact. energy: -0.951 local terms energy: -210.465002 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -53.151 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: 33 Temperature: 1.050000 Total energy: -547.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457865 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -172.884 Base-Backbone interact. energy: -1.020 local terms energy: -182.362533 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -515.676788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676788 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.684 local terms energy: -179.913812 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -31.918 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -427.394291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394291 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -114.727 Base-Backbone interact. energy: -1.376 local terms energy: -175.454785 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -33.132 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -401.684914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.684914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.684914 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -121.793 Base-Backbone interact. energy: 0.046 local terms energy: -153.529660 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -314.250511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.250511 (E_RNA) where: Base-Base interactions energy: -178.444 where: short stacking energy: -105.303 Base-Backbone interact. energy: -1.494 local terms energy: -134.312152 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -8.524 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -200.177207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.177207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.177207 (E_RNA) where: Base-Base interactions energy: -80.805 where: short stacking energy: -57.682 Base-Backbone interact. energy: 0.361 local terms energy: -119.732366 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -1.945 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -180.869844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.869844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.869844 (E_RNA) where: Base-Base interactions energy: -58.257 where: short stacking energy: -56.818 Base-Backbone interact. energy: -1.156 local terms energy: -121.456561 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -30.449 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: 34 Temperature: 0.900000 Total energy: -672.437785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.437785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.437785 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -214.529 Base-Backbone interact. energy: -1.220 local terms energy: -221.387167 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -61.383 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -603.867479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867479 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -169.088 Base-Backbone interact. energy: 0.836 local terms energy: -199.795845 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.092 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -550.736299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736299 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.965 local terms energy: -181.458241 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -39.478 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -591.832912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832912 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -182.758 Base-Backbone interact. energy: -0.992 local terms energy: -194.120206 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -41.795 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.710025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710025 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.188 local terms energy: -176.317842 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -31.338 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -446.924165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.924165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.924165 (E_RNA) where: Base-Base interactions energy: -275.381 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.295 local terms energy: -171.247593 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -398.409373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.409373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409373 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.876 local terms energy: -137.505797 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -329.115620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.115620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.115620 (E_RNA) where: Base-Base interactions energy: -187.676 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.667 local terms energy: -140.773136 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -15.696 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -194.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.692402 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.788 local terms energy: -123.726761 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: 6.047 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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -189.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.794623 (E_RNA) where: Base-Base interactions energy: -71.889 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.541 local terms energy: -117.364627 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -680.956400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.956400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.956400 (E_RNA) where: Base-Base interactions energy: -455.215 where: short stacking energy: -217.601 Base-Backbone interact. energy: -1.230 local terms energy: -224.510567 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -64.659 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -597.919783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919783 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -185.203 Base-Backbone interact. energy: 0.333 local terms energy: -204.009837 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -50.656 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -577.628437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628437 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -174.641 Base-Backbone interact. energy: -1.777 local terms energy: -180.182551 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -598.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833057 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -189.573 Base-Backbone interact. energy: -1.009 local terms energy: -189.969649 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -55.927 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -517.739429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739429 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -146.040 Base-Backbone interact. energy: 1.296 local terms energy: -179.085341 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -482.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.966901 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.465 local terms energy: -153.783596 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -21.222 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -384.740458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740458 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.794 local terms energy: -152.976054 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -30.801 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -325.351792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.351792 (E_RNA) where: Base-Base interactions energy: -181.364 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.212 local terms energy: -143.776624 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -14.796 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -211.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.911132 (E_RNA) where: Base-Base interactions energy: -101.575 where: short stacking energy: -57.293 Base-Backbone interact. energy: 0.278 local terms energy: -110.614875 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: 2.880 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -182.113264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.113264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.113264 (E_RNA) where: Base-Base interactions energy: -73.428 where: short stacking energy: -66.378 Base-Backbone interact. energy: 0.341 local terms energy: -109.025865 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -4.361 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: 36 Temperature: 0.900000 Total energy: -678.563505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.563505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.563505 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -223.345 Base-Backbone interact. energy: -1.986 local terms energy: -231.918605 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -590.764925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764925 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -179.230 Base-Backbone interact. energy: -0.369 local terms energy: -196.752878 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.955 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -604.346034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346034 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -181.173 Base-Backbone interact. energy: 0.299 local terms energy: -206.254360 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -51.184 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -553.313634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313634 (E_RNA) where: Base-Base interactions energy: -356.483 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.737 local terms energy: -196.093994 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -508.396218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.396218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396218 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -152.310 Base-Backbone interact. energy: -1.394 local terms energy: -154.083312 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -518.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.641438 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.976 local terms energy: -164.753129 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -35.469 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -405.240949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.240949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.240949 (E_RNA) where: Base-Base interactions energy: -256.539 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.019 local terms energy: -148.683086 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -28.862 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -359.070903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.070903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.070903 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -91.805 Base-Backbone interact. energy: -1.060 local terms energy: -148.304235 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -18.347 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -185.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.168745 (E_RNA) where: Base-Base interactions energy: -82.000 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.644 local terms energy: -102.524773 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: 7.195 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -177.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.424907 (E_RNA) where: Base-Base interactions energy: -59.879 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.982 local terms energy: -116.563849 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: 3.923 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -680.993270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.993270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.993270 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -225.742 Base-Backbone interact. energy: -0.933 local terms energy: -211.699598 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -58.473 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -587.517828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517828 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -171.086 Base-Backbone interact. energy: -1.651 local terms energy: -200.440648 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -47.095 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -592.304556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304556 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -180.240 Base-Backbone interact. energy: -1.284 local terms energy: -191.765119 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -40.746 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -566.000990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000990 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -168.293 Base-Backbone interact. energy: 0.519 local terms energy: -211.895479 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -46.963 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -451.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676634 (E_RNA) where: Base-Base interactions energy: -288.340 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.857 local terms energy: -162.480269 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -484.656841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.656841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656841 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.532 local terms energy: -182.241166 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -386.443280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.443280 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.978 local terms energy: -149.477019 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -343.731466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.731466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.731466 (E_RNA) where: Base-Base interactions energy: -203.852 where: short stacking energy: -114.087 Base-Backbone interact. energy: -1.581 local terms energy: -138.297960 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -16.403 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: 37 Temperature: 1.300000 Total energy: -227.949480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.949480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.949480 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.460 local terms energy: -146.949490 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -7.265 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -180.091959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.091959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091959 (E_RNA) where: Base-Base interactions energy: -59.621 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.619 local terms energy: -119.851454 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.580 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -703.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.930667 (E_RNA) where: Base-Base interactions energy: -461.501 where: short stacking energy: -236.720 Base-Backbone interact. energy: -0.933 local terms energy: -241.496833 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -69.361 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: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -608.068387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.068387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068387 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -182.612 Base-Backbone interact. energy: -0.581 local terms energy: -207.336059 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -641.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960199 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -184.267 Base-Backbone interact. energy: -0.650 local terms energy: -218.890445 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -49.856 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -528.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.918250 (E_RNA) where: Base-Base interactions energy: -340.076 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.643 local terms energy: -188.200105 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -42.885 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -478.092980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.092980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092980 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.532 local terms energy: -181.850145 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -34.281 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -484.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733655 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.387 local terms energy: -162.280116 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -29.481 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -336.856055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.856055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.856055 (E_RNA) where: Base-Base interactions energy: -177.207 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.559 local terms energy: -159.089551 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -22.989 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -374.964395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964395 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -118.549 Base-Backbone interact. energy: 2.881 local terms energy: -147.514800 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -19.373 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -199.716895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.716895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716895 (E_RNA) where: Base-Base interactions energy: -64.347 where: short stacking energy: -59.374 Base-Backbone interact. energy: 0.879 local terms energy: -136.249223 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -4.716 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -181.474237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.474237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.474237 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.722 local terms energy: -109.895745 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -711.798475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.798475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.798475 (E_RNA) where: Base-Base interactions energy: -471.321 where: short stacking energy: -232.079 Base-Backbone interact. energy: -1.872 local terms energy: -238.604578 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -639.562426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.562426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.562426 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -188.557 Base-Backbone interact. energy: -0.970 local terms energy: -197.282434 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.656 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -587.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607553 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -166.186 Base-Backbone interact. energy: 2.357 local terms energy: -198.000130 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -44.194 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -553.727225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727225 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -167.723 Base-Backbone interact. energy: 0.294 local terms energy: -180.238485 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -37.372 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -511.431193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.431193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.431193 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -155.525 Base-Backbone interact. energy: -1.275 local terms energy: -184.575361 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.020349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020349 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.724 local terms energy: -179.860363 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -36.370 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -365.671648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.671648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.671648 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.227 local terms energy: -172.157592 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -28.550 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -321.036814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.036814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.036814 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.185 local terms energy: -144.197088 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -13.854 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -200.096589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.096589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.096589 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -64.080 Base-Backbone interact. energy: 2.201 local terms energy: -135.117974 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -2.152 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -196.808463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.808463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.808463 (E_RNA) where: Base-Base interactions energy: -77.741 where: short stacking energy: -66.776 Base-Backbone interact. energy: 1.891 local terms energy: -120.958694 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: 9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -705.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.018931 (E_RNA) where: Base-Base interactions energy: -465.497 where: short stacking energy: -231.776 Base-Backbone interact. energy: -1.198 local terms energy: -238.323842 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -70.496 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -648.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.052646 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -196.170 Base-Backbone interact. energy: -0.547 local terms energy: -212.439888 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -613.008511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.008511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008511 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -175.699 Base-Backbone interact. energy: 0.045 local terms energy: -199.991111 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -46.943 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -571.300004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300004 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -184.107 Base-Backbone interact. energy: -1.356 local terms energy: -200.222083 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -51.158 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -496.758777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.758777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.758777 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -134.084 Base-Backbone interact. energy: 0.012 local terms energy: -183.071286 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -34.483 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -457.387125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387125 (E_RNA) where: Base-Base interactions energy: -307.166 where: short stacking energy: -130.731 Base-Backbone interact. energy: 2.335 local terms energy: -152.556227 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -21.670 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -339.854113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.854113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.854113 (E_RNA) where: Base-Base interactions energy: -183.929 where: short stacking energy: -103.687 Base-Backbone interact. energy: 0.719 local terms energy: -156.644595 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -23.026 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -349.373973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.373973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.373973 (E_RNA) where: Base-Base interactions energy: -212.464 where: short stacking energy: -113.877 Base-Backbone interact. energy: 0.898 local terms energy: -137.807515 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -18.871 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -203.963851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.963851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.963851 (E_RNA) where: Base-Base interactions energy: -83.964 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.555 local terms energy: -119.444255 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: 9.298 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -184.118052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.118052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.118052 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -53.999 Base-Backbone interact. energy: -1.688 local terms energy: -123.364884 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -681.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.211532 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -210.162 Base-Backbone interact. energy: -2.030 local terms energy: -234.425204 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -628.485740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.485740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.485740 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.610 local terms energy: -199.565594 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -44.310 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -581.247650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247650 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -160.583 Base-Backbone interact. energy: 0.346 local terms energy: -191.695134 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -23.569 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.125409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125409 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -180.126 Base-Backbone interact. energy: -0.750 local terms energy: -183.440407 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -533.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821955 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.007 local terms energy: -180.098573 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -501.313667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.313667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313667 (E_RNA) where: Base-Base interactions energy: -322.554 where: short stacking energy: -137.555 Base-Backbone interact. energy: 0.101 local terms energy: -178.860794 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -35.188 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -326.170823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170823 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.173 local terms energy: -138.618632 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -12.883 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -391.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.282485 (E_RNA) where: Base-Base interactions energy: -247.583 where: short stacking energy: -118.737 Base-Backbone interact. energy: -1.314 local terms energy: -142.385420 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -24.036 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -201.930333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.930333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.930333 (E_RNA) where: Base-Base interactions energy: -74.692 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.659 local terms energy: -126.579410 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.689 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -174.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.574742 (E_RNA) where: Base-Base interactions energy: -67.852 where: short stacking energy: -54.195 Base-Backbone interact. energy: 1.296 local terms energy: -108.018126 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: 5.774 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: 42 Temperature: 0.900000 Total energy: -701.779425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.779425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.779425 (E_RNA) where: Base-Base interactions energy: -460.092 where: short stacking energy: -226.575 Base-Backbone interact. energy: -1.686 local terms energy: -240.001781 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -635.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.151500 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -195.171 Base-Backbone interact. energy: 1.546 local terms energy: -203.487425 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -54.910 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.058621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058621 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -172.271 Base-Backbone interact. energy: 0.062 local terms energy: -192.307064 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -529.421704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.421704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.421704 (E_RNA) where: Base-Base interactions energy: -335.709 where: short stacking energy: -143.217 Base-Backbone interact. energy: -1.094 local terms energy: -192.618770 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -42.069 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -532.581789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.581789 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -163.130 Base-Backbone interact. energy: 0.769 local terms energy: -181.204172 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -28.893 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -516.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353260 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.457 local terms energy: -185.274859 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -39.482 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -394.782886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.782886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.782886 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.612 local terms energy: -149.060895 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -21.546 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -305.861263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.861263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.861263 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -91.902 Base-Backbone interact. energy: 0.801 local terms energy: -140.143065 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -10.993 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -207.807717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.807717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.807717 (E_RNA) where: Base-Base interactions energy: -88.401 where: short stacking energy: -72.247 Base-Backbone interact. energy: -0.844 local terms energy: -118.563128 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -4.310 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -196.998426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.998426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.998426 (E_RNA) where: Base-Base interactions energy: -79.554 where: short stacking energy: -56.127 Base-Backbone interact. energy: 1.562 local terms energy: -119.006733 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -0.572 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: 43 Temperature: 0.900000 Total energy: -701.641813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.641813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.641813 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -215.485 Base-Backbone interact. energy: -1.119 local terms energy: -228.822948 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -62.486 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -613.677848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677848 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.780 local terms energy: -193.144203 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.864 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -602.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454300 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.203 local terms energy: -187.222812 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.713 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.920673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920673 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.507 local terms energy: -191.850417 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -37.878 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -497.184203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.184203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.184203 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -148.994 Base-Backbone interact. energy: -1.394 local terms energy: -178.081385 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -495.297490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.297490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.297490 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -141.189 Base-Backbone interact. energy: 0.239 local terms energy: -174.908924 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -31.873 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -402.885812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.885812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885812 (E_RNA) where: Base-Base interactions energy: -264.755 where: short stacking energy: -130.580 Base-Backbone interact. energy: -2.312 local terms energy: -135.818919 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -18.860 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -311.057875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.057875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.057875 (E_RNA) where: Base-Base interactions energy: -188.718 where: short stacking energy: -106.573 Base-Backbone interact. energy: 0.537 local terms energy: -122.877137 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -15.828 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: 43 Temperature: 1.300000 Total energy: -196.737662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.737662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737662 (E_RNA) where: Base-Base interactions energy: -76.422 where: short stacking energy: -56.242 Base-Backbone interact. energy: -1.105 local terms energy: -119.210791 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -6.403 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -235.281745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.281745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.281745 (E_RNA) where: Base-Base interactions energy: -102.343 where: short stacking energy: -56.776 Base-Backbone interact. energy: 0.026 local terms energy: -132.964510 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -4.417 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -698.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.103931 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -220.591 Base-Backbone interact. energy: -2.005 local terms energy: -223.891735 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -64.441 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -621.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.557354 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -175.877 Base-Backbone interact. energy: 1.636 local terms energy: -196.887490 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -48.139 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -617.623673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.623673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623673 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.645 local terms energy: -212.968437 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -30.377 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.018701 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -177.226 Base-Backbone interact. energy: -0.856 local terms energy: -189.577951 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -43.513 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -535.399160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399160 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.317 local terms energy: -173.869150 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -33.801 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -469.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.836312 (E_RNA) where: Base-Base interactions energy: -282.044 where: short stacking energy: -134.314 Base-Backbone interact. energy: 0.225 local terms energy: -188.017247 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -33.943 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -412.366211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.366211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.366211 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -133.197 Base-Backbone interact. energy: -0.610 local terms energy: -158.072579 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -27.193 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -325.260109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.260109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.260109 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -96.515 Base-Backbone interact. energy: 1.604 local terms energy: -155.420362 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -23.588 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -242.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594282 (E_RNA) where: Base-Base interactions energy: -102.396 where: short stacking energy: -67.445 Base-Backbone interact. energy: 0.049 local terms energy: -140.247441 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -10.327 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -191.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.120431 (E_RNA) where: Base-Base interactions energy: -74.428 where: short stacking energy: -60.664 Base-Backbone interact. energy: 1.205 local terms energy: -117.897870 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -4.127 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: 45 Temperature: 0.900000 Total energy: -725.304519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.304519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.304519 (E_RNA) where: Base-Base interactions energy: -494.487 where: short stacking energy: -231.951 Base-Backbone interact. energy: -2.186 local terms energy: -228.631445 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -68.528 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -630.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.727319 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -183.092 Base-Backbone interact. energy: 1.689 local terms energy: -204.101638 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -599.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425921 (E_RNA) where: Base-Base interactions energy: -403.091 where: short stacking energy: -180.022 Base-Backbone interact. energy: -0.640 local terms energy: -195.694447 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -525.669357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.669357 (E_RNA) where: Base-Base interactions energy: -346.613 where: short stacking energy: -153.212 Base-Backbone interact. energy: 2.198 local terms energy: -181.254607 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -39.725 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -543.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048954 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -163.080 Base-Backbone interact. energy: 1.539 local terms energy: -180.409554 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -41.462 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -466.661061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.661061 (E_RNA) where: Base-Base interactions energy: -302.860 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.522 local terms energy: -163.279831 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -27.761 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -423.469904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.469904 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -115.261 Base-Backbone interact. energy: -1.362 local terms energy: -148.036329 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -23.914 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -327.645403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.645403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.645403 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -100.572 Base-Backbone interact. energy: -1.732 local terms energy: -133.634497 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -19.219 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: 45 Temperature: 1.300000 Total energy: -238.800724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.800724 (E_RNA) where: Base-Base interactions energy: -124.422 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.962 local terms energy: -113.416510 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -5.534 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -183.527575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.527575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.527575 (E_RNA) where: Base-Base interactions energy: -70.111 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.685 local terms energy: -112.731211 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -709.922895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.922895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.922895 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -219.811 Base-Backbone interact. energy: -1.765 local terms energy: -233.888041 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -66.528 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -628.563000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.563000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563000 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -179.675 Base-Backbone interact. energy: 0.931 local terms energy: -202.788222 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.344 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -621.214686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.214686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214686 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.809 local terms energy: -216.174794 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.833 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -550.683344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683344 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -162.808 Base-Backbone interact. energy: -1.212 local terms energy: -190.379184 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.713 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -531.654943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.654943 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -176.328 Base-Backbone interact. energy: 0.074 local terms energy: -171.261854 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.786 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -459.017891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.017891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.017891 (E_RNA) where: Base-Base interactions energy: -298.483 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.926 local terms energy: -159.608842 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -28.405 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -450.654807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654807 (E_RNA) where: Base-Base interactions energy: -286.924 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.922 local terms energy: -164.652867 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -32.408 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -322.886186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.886186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886186 (E_RNA) where: Base-Base interactions energy: -169.256 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.543 local terms energy: -153.087353 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -17.110 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -234.562991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.562991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.562991 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -79.285 Base-Backbone interact. energy: 5.075 local terms energy: -154.895486 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -15.444 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -232.090353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.090353 (E_RNA) where: Base-Base interactions energy: -105.833 where: short stacking energy: -65.182 Base-Backbone interact. energy: 0.288 local terms energy: -126.545942 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -3.604 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: 47 Temperature: 0.900000 Total energy: -689.480717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480717 (E_RNA) where: Base-Base interactions energy: -469.584 where: short stacking energy: -209.723 Base-Backbone interact. energy: -1.209 local terms energy: -218.687210 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -615.878178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.878178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878178 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -183.457 Base-Backbone interact. energy: -1.419 local terms energy: -189.519849 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.638 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -586.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707066 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -159.742 Base-Backbone interact. energy: 0.240 local terms energy: -192.880264 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -39.228 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -575.117898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117898 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.555 local terms energy: -198.521505 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -531.158663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.158663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158663 (E_RNA) where: Base-Base interactions energy: -341.668 where: short stacking energy: -150.222 Base-Backbone interact. energy: 2.410 local terms energy: -191.900171 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -34.970 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -464.244230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.244230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.244230 (E_RNA) where: Base-Base interactions energy: -299.579 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.096 local terms energy: -164.568867 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -37.608 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -442.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.107548 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.293 local terms energy: -158.580487 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -21.107 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -317.267507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.267507 (E_RNA) where: Base-Base interactions energy: -181.257 where: short stacking energy: -103.436 Base-Backbone interact. energy: -1.208 local terms energy: -134.802722 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -15.415 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -197.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.253128 (E_RNA) where: Base-Base interactions energy: -77.115 where: short stacking energy: -37.878 Base-Backbone interact. energy: 0.784 local terms energy: -120.921937 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: 15.931 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -234.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.405587 (E_RNA) where: Base-Base interactions energy: -111.220 where: short stacking energy: -64.703 Base-Backbone interact. energy: 0.223 local terms energy: -123.408841 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -11.683 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -710.074428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.074428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.074428 (E_RNA) where: Base-Base interactions energy: -490.053 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.548 local terms energy: -219.473636 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -58.715 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -609.160598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160598 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -174.573 Base-Backbone interact. energy: -0.448 local terms energy: -199.718185 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -48.822 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -580.787416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787416 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -176.071 Base-Backbone interact. energy: -0.977 local terms energy: -195.894328 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -566.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729013 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.719 local terms energy: -192.434213 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -42.137 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -519.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.958448 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -152.032 Base-Backbone interact. energy: -1.047 local terms energy: -180.919945 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.494 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -493.542979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.542979 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.767 local terms energy: -144.796986 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -33.290 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -433.947628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.947628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.947628 (E_RNA) where: Base-Base interactions energy: -291.049 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.560 local terms energy: -142.338107 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -318.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.685729 (E_RNA) where: Base-Base interactions energy: -169.679 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.675 local terms energy: -148.330794 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -11.880 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -245.706607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.706607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.706607 (E_RNA) where: Base-Base interactions energy: -130.079 where: short stacking energy: -79.313 Base-Backbone interact. energy: 1.738 local terms energy: -117.365702 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -17.926 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -174.144500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.144500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144500 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -51.464 Base-Backbone interact. energy: 0.089 local terms energy: -118.650755 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -17.389 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -725.376956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.376956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.376956 (E_RNA) where: Base-Base interactions energy: -486.208 where: short stacking energy: -228.598 Base-Backbone interact. energy: -2.716 local terms energy: -236.452572 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -607.290166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290166 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -182.055 Base-Backbone interact. energy: -2.222 local terms energy: -199.730058 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -45.805 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -563.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139891 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.463 local terms energy: -197.660238 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -41.885 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -569.124414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124414 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.854 local terms energy: -193.565680 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -489.547623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.547623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.547623 (E_RNA) where: Base-Base interactions energy: -310.319 where: short stacking energy: -150.459 Base-Backbone interact. energy: -1.156 local terms energy: -178.073238 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -488.866888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866888 (E_RNA) where: Base-Base interactions energy: -315.291 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.423 local terms energy: -173.152497 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -435.107980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.107980 (E_RNA) where: Base-Base interactions energy: -284.955 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.348 local terms energy: -149.805366 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -18.182 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -310.471395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.471395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.471395 (E_RNA) where: Base-Base interactions energy: -165.116 where: short stacking energy: -87.611 Base-Backbone interact. energy: -2.105 local terms energy: -143.251232 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -8.550 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -194.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236331 (E_RNA) where: Base-Base interactions energy: -68.930 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.832 local terms energy: -124.474366 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -4.669 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -192.487308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.487308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.487308 (E_RNA) where: Base-Base interactions energy: -70.679 where: short stacking energy: -58.053 Base-Backbone interact. energy: -1.144 local terms energy: -120.663834 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: 5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -718.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.429778 (E_RNA) where: Base-Base interactions energy: -495.439 where: short stacking energy: -221.622 Base-Backbone interact. energy: -2.405 local terms energy: -220.585871 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -64.176 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -586.726960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726960 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.104 local terms energy: -195.780976 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -43.277 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -596.747372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747372 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -173.039 Base-Backbone interact. energy: 0.048 local terms energy: -201.196982 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.288 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: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -553.750543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750543 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -165.765 Base-Backbone interact. energy: -1.241 local terms energy: -182.557868 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -487.158578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158578 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.382 local terms energy: -159.422155 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -28.689 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -523.506265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.506265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506265 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.989 local terms energy: -170.471403 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -43.277 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -481.374156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374156 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.552 local terms energy: -172.751976 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -29.639 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -325.229808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.229808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.229808 (E_RNA) where: Base-Base interactions energy: -172.230 where: short stacking energy: -97.439 Base-Backbone interact. energy: 1.113 local terms energy: -154.112905 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -20.842 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: 50 Temperature: 1.300000 Total energy: -201.440730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.440730 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.084 local terms energy: -130.284206 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: 5.461 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -179.094570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094570 (E_RNA) where: Base-Base interactions energy: -49.849 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.886 local terms energy: -128.359327 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: 3.425 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -704.564415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.564415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.564415 (E_RNA) where: Base-Base interactions energy: -478.268 where: short stacking energy: -226.215 Base-Backbone interact. energy: -1.387 local terms energy: -224.909637 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -62.525 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -634.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.557229 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -193.249 Base-Backbone interact. energy: -1.449 local terms energy: -201.794820 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -53.729 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -563.629963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629963 (E_RNA) where: Base-Base interactions energy: -383.256 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.402 local terms energy: -179.972862 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -542.314147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314147 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -153.003 Base-Backbone interact. energy: -2.517 local terms energy: -182.373700 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -36.602 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -502.641800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.641800 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -145.305 Base-Backbone interact. energy: 0.201 local terms energy: -175.850322 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -529.181838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181838 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -149.237 Base-Backbone interact. energy: -1.410 local terms energy: -193.323557 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -43.629 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -433.208114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.208114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208114 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.633 local terms energy: -177.787655 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -328.748670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748670 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.319 local terms energy: -141.611062 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -19.212 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -192.621562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.621562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.621562 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.986 local terms energy: -131.414475 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -6.848 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -178.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.444429 (E_RNA) where: Base-Base interactions energy: -84.800 where: short stacking energy: -47.665 Base-Backbone interact. energy: 1.131 local terms energy: -94.775227 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 7.132 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: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -702.672151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.672151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.672151 (E_RNA) where: Base-Base interactions energy: -474.722 where: short stacking energy: -212.590 Base-Backbone interact. energy: -2.552 local terms energy: -225.398319 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -64.416 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: 52 Temperature: 0.950000 Total energy: -658.875805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.875805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875805 (E_RNA) where: Base-Base interactions energy: -451.296 where: short stacking energy: -202.889 Base-Backbone interact. energy: -2.298 local terms energy: -205.281812 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -57.726 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -571.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295999 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -177.384 Base-Backbone interact. energy: -1.543 local terms energy: -200.549826 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -48.051 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -538.719093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.719093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719093 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.207 local terms energy: -189.826596 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -44.056 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -541.792168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.792168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792168 (E_RNA) where: Base-Base interactions energy: -353.898 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.641 local terms energy: -187.252781 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -29.832 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -435.339154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.339154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.339154 (E_RNA) where: Base-Base interactions energy: -284.360 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.020 local terms energy: -150.958507 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -23.663 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -417.701616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.701616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.701616 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -115.752 Base-Backbone interact. energy: 2.619 local terms energy: -176.362385 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -27.770 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -318.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.534637 (E_RNA) where: Base-Base interactions energy: -168.066 where: short stacking energy: -92.081 Base-Backbone interact. energy: 0.467 local terms energy: -150.935618 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -14.778 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -189.914076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.914076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.914076 (E_RNA) where: Base-Base interactions energy: -75.360 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.762 local terms energy: -113.792556 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -4.441 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -173.472790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.472790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.472790 (E_RNA) where: Base-Base interactions energy: -53.331 where: short stacking energy: -49.071 Base-Backbone interact. energy: 0.167 local terms energy: -120.308536 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.104 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -714.012627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.012627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.012627 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -219.977 Base-Backbone interact. energy: -2.296 local terms energy: -229.694795 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -680.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.059625 (E_RNA) where: Base-Base interactions energy: -461.491 where: short stacking energy: -212.893 Base-Backbone interact. energy: -1.483 local terms energy: -217.085540 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -59.868 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -589.013182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013182 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.377 local terms energy: -200.615129 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -46.464 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -544.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107863 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.541 local terms energy: -190.085801 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -42.016 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.484643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484643 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.448 local terms energy: -186.016557 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -40.054 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -391.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.005881 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -112.909 Base-Backbone interact. energy: 0.540 local terms energy: -159.577227 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -24.756 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -441.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195327 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -117.531 Base-Backbone interact. energy: 0.000 local terms energy: -168.716538 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -329.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.871606 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -101.843 Base-Backbone interact. energy: 0.032 local terms energy: -137.882707 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -191.349935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.349935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.349935 (E_RNA) where: Base-Base interactions energy: -76.853 where: short stacking energy: -45.090 Base-Backbone interact. energy: -1.025 local terms energy: -113.472345 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: 2.927 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -178.076700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.076700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.076700 (E_RNA) where: Base-Base interactions energy: -69.309 where: short stacking energy: -60.603 Base-Backbone interact. energy: 3.230 local terms energy: -111.996949 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: 4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -699.979454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979454 (E_RNA) where: Base-Base interactions energy: -469.104 where: short stacking energy: -208.425 Base-Backbone interact. energy: -2.685 local terms energy: -228.190786 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -670.232813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.232813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232813 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -199.721 Base-Backbone interact. energy: 1.476 local terms energy: -216.614156 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -51.109 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -606.721611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721611 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -167.280 Base-Backbone interact. energy: 1.333 local terms energy: -192.308165 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -45.336 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -565.537169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537169 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.841 local terms energy: -180.113542 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.628 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -510.041366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.041366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041366 (E_RNA) where: Base-Base interactions energy: -324.762 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.615 local terms energy: -184.664412 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -40.398 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -405.037876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.037876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.037876 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.601 local terms energy: -150.834982 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -423.306025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.306025 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -116.708 Base-Backbone interact. energy: 1.037 local terms energy: -164.454981 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -23.696 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -332.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.814848 (E_RNA) where: Base-Base interactions energy: -186.191 where: short stacking energy: -81.622 Base-Backbone interact. energy: 0.922 local terms energy: -147.546133 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -9.502 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -188.744964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.744964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.744964 (E_RNA) where: Base-Base interactions energy: -72.762 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.786 local terms energy: -115.197596 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 1.262 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -193.479794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.479794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.479794 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -66.462 Base-Backbone interact. energy: 0.030 local terms energy: -122.318909 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.960 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -706.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137148 (E_RNA) where: Base-Base interactions energy: -487.117 where: short stacking energy: -211.480 Base-Backbone interact. energy: -1.746 local terms energy: -217.273934 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -664.272064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.272064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.272064 (E_RNA) where: Base-Base interactions energy: -454.571 where: short stacking energy: -209.682 Base-Backbone interact. energy: -0.885 local terms energy: -208.816124 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -56.625 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -605.310542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.310542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310542 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.764 local terms energy: -197.067988 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -46.035 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -541.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223882 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -158.587 Base-Backbone interact. energy: 0.024 local terms energy: -189.255596 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -22.056 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -480.318348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.318348 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -153.849 Base-Backbone interact. energy: -2.440 local terms energy: -164.474079 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -35.025 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -435.928192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.928192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.928192 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.657 local terms energy: -159.646266 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -21.815 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -418.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.570101 (E_RNA) where: Base-Base interactions energy: -262.104 where: short stacking energy: -135.833 Base-Backbone interact. energy: -1.044 local terms energy: -155.421881 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -277.105169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.105169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.105169 (E_RNA) where: Base-Base interactions energy: -155.309 where: short stacking energy: -64.008 Base-Backbone interact. energy: -3.382 local terms energy: -118.414154 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -4.649 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -210.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.074447 (E_RNA) where: Base-Base interactions energy: -91.284 where: short stacking energy: -72.409 Base-Backbone interact. energy: 0.402 local terms energy: -119.192428 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -13.743 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -213.248093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.248093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.248093 (E_RNA) where: Base-Base interactions energy: -77.526 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.001 local terms energy: -135.720556 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -8.247 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -710.759557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.759557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.759557 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -237.054 Base-Backbone interact. energy: -1.727 local terms energy: -217.123466 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -67.018 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -670.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.292794 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -206.474 Base-Backbone interact. energy: -2.136 local terms energy: -204.932537 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -59.864 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -605.454048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454048 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -184.360 Base-Backbone interact. energy: -1.613 local terms energy: -210.063971 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -53.897 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -538.087062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087062 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.343 local terms energy: -187.707494 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -39.997 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -454.369079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.369079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.369079 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.207 local terms energy: -192.372858 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -461.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444931 (E_RNA) where: Base-Base interactions energy: -285.213 where: short stacking energy: -135.542 Base-Backbone interact. energy: -1.436 local terms energy: -174.796163 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -34.642 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -449.027873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.027873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027873 (E_RNA) where: Base-Base interactions energy: -289.444 where: short stacking energy: -135.007 Base-Backbone interact. energy: 1.505 local terms energy: -161.088417 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -21.884 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -256.957697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.957697 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.865 local terms energy: -120.875359 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -3.727 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -191.834175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834175 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.306 local terms energy: -133.190550 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -3.697 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -178.188985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.188985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.188985 (E_RNA) where: Base-Base interactions energy: -82.263 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.534 local terms energy: -95.392525 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: 12.323 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: 57 Temperature: 0.900000 Total energy: -698.380174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.380174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.380174 (E_RNA) where: Base-Base interactions energy: -473.643 where: short stacking energy: -220.667 Base-Backbone interact. energy: -1.412 local terms energy: -223.324574 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -63.219 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -652.269869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.269869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.269869 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -205.186 Base-Backbone interact. energy: -0.875 local terms energy: -204.473698 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -57.184 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -609.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416656 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -177.719 Base-Backbone interact. energy: -0.398 local terms energy: -195.723903 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -43.387 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -549.006325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006325 (E_RNA) where: Base-Base interactions energy: -343.502 where: short stacking energy: -168.174 Base-Backbone interact. energy: -1.490 local terms energy: -204.014753 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -451.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.728556 (E_RNA) where: Base-Base interactions energy: -273.000 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.617 local terms energy: -178.111543 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -26.954 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -424.300548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.300548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.300548 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.493 local terms energy: -156.373886 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -18.506 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -385.730685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.730685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730685 (E_RNA) where: Base-Base interactions energy: -237.246 where: short stacking energy: -98.860 Base-Backbone interact. energy: 1.818 local terms energy: -150.302441 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -273.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.707043 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -85.411 Base-Backbone interact. energy: 0.240 local terms energy: -150.480267 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -8.258 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: -192.106968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106968 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -54.207 Base-Backbone interact. energy: -0.005 local terms energy: -122.806204 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: 0.905 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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -178.690241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.690241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.690241 (E_RNA) where: Base-Base interactions energy: -73.031 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.252 local terms energy: -105.407729 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -1.322 tors. eta vs tors. theta energy: 1.877 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: 58 Temperature: 0.900000 Total energy: -709.508622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.508622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.508622 (E_RNA) where: Base-Base interactions energy: -482.243 where: short stacking energy: -229.530 Base-Backbone interact. energy: -0.286 local terms energy: -226.979362 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -66.617 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -657.571100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.571100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.571100 (E_RNA) where: Base-Base interactions energy: -460.203 where: short stacking energy: -206.781 Base-Backbone interact. energy: 0.932 local terms energy: -198.299618 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -55.057 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -609.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213489 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -191.003 Base-Backbone interact. energy: -0.569 local terms energy: -203.196207 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -591.009729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009729 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.700 local terms energy: -195.224142 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -469.915446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.915446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915446 (E_RNA) where: Base-Base interactions energy: -289.682 where: short stacking energy: -145.601 Base-Backbone interact. energy: -3.184 local terms energy: -177.049038 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -467.678857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678857 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.558 local terms energy: -182.486771 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.553 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -427.768322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.768322 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -115.520 Base-Backbone interact. energy: -1.131 local terms energy: -181.770024 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -262.513404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513404 (E_RNA) where: Base-Base interactions energy: -148.682 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.427 local terms energy: -113.404062 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -8.614 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -214.047726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047726 (E_RNA) where: Base-Base interactions energy: -88.505 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.542 local terms energy: -125.001100 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: 2.207 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -193.331346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.331346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331346 (E_RNA) where: Base-Base interactions energy: -64.558 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.527 local terms energy: -128.246748 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: 7.021 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -711.103715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.103715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.103715 (E_RNA) where: Base-Base interactions energy: -483.570 where: short stacking energy: -218.660 Base-Backbone interact. energy: -2.449 local terms energy: -225.084938 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -62.858 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -667.260819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.260819 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.652 local terms energy: -226.372206 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -37.624 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -617.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.494073 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -196.436 Base-Backbone interact. energy: -0.446 local terms energy: -207.015324 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -53.444 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -598.694108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694108 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -171.512 Base-Backbone interact. energy: 1.507 local terms energy: -194.112012 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -465.622977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.622977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622977 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.929 local terms energy: -179.169851 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -31.677 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -474.663295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.663295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.663295 (E_RNA) where: Base-Base interactions energy: -295.668 where: short stacking energy: -151.007 Base-Backbone interact. energy: -2.853 local terms energy: -176.141768 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -38.197 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: 59 Temperature: 1.200000 Total energy: -381.858143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.858143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.858143 (E_RNA) where: Base-Base interactions energy: -227.560 where: short stacking energy: -110.888 Base-Backbone interact. energy: -1.203 local terms energy: -153.095643 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -207.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.571980 (E_RNA) where: Base-Base interactions energy: -73.293 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.758 local terms energy: -133.520775 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -7.005 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -246.711155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.711155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.711155 (E_RNA) where: Base-Base interactions energy: -125.163 where: short stacking energy: -73.017 Base-Backbone interact. energy: 0.036 local terms energy: -121.584128 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -6.683 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -202.233172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233172 (E_RNA) where: Base-Base interactions energy: -63.469 where: short stacking energy: -54.614 Base-Backbone interact. energy: -1.009 local terms energy: -137.754807 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: 3.965 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: 60 Temperature: 0.900000 Total energy: -731.281682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.281682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.281682 (E_RNA) where: Base-Base interactions energy: -496.413 where: short stacking energy: -223.135 Base-Backbone interact. energy: -1.926 local terms energy: -232.942509 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -66.075 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -685.127258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.127258 (E_RNA) where: Base-Base interactions energy: -475.225 where: short stacking energy: -202.002 Base-Backbone interact. energy: -0.888 local terms energy: -209.014749 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -54.934 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -638.809312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.809312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.809312 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -190.010 Base-Backbone interact. energy: -1.312 local terms energy: -201.466349 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.859 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -615.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.682810 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -188.857 Base-Backbone interact. energy: 0.248 local terms energy: -208.161372 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -57.236 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -473.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.173220 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -150.450 Base-Backbone interact. energy: 1.864 local terms energy: -182.038670 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -31.604 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -485.565897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.565897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565897 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.717 local terms energy: -168.497088 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -390.971507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.971507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.971507 (E_RNA) where: Base-Base interactions energy: -243.717 where: short stacking energy: -125.615 Base-Backbone interact. energy: -1.369 local terms energy: -145.885390 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -21.653 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -240.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.387742 (E_RNA) where: Base-Base interactions energy: -106.964 where: short stacking energy: -73.819 Base-Backbone interact. energy: -1.096 local terms energy: -132.328034 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -4.355 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -185.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.823117 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.676 local terms energy: -127.207369 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: 7.427 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -176.625254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625254 (E_RNA) where: Base-Base interactions energy: -74.431 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.306 local terms energy: -101.887902 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -7.203 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -712.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.982701 (E_RNA) where: Base-Base interactions energy: -480.662 where: short stacking energy: -218.789 Base-Backbone interact. energy: -3.194 local terms energy: -229.126348 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -64.078 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -672.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.032329 (E_RNA) where: Base-Base interactions energy: -457.416 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.737 local terms energy: -213.879623 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -58.296 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -656.678987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.678987 (E_RNA) where: Base-Base interactions energy: -453.614 where: short stacking energy: -199.154 Base-Backbone interact. energy: 0.482 local terms energy: -203.546994 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -56.243 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -618.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056582 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.730 local terms energy: -212.105401 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.084 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -487.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825370 (E_RNA) where: Base-Base interactions energy: -312.744 where: short stacking energy: -161.464 Base-Backbone interact. energy: 0.425 local terms energy: -175.505787 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.527 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -464.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.546724 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.924 local terms energy: -164.414047 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -390.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209445 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.257 local terms energy: -160.182293 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -199.362727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362727 (E_RNA) where: Base-Base interactions energy: -76.585 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.753 local terms energy: -122.025339 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: 1.251 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -208.893768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.893768 (E_RNA) where: Base-Base interactions energy: -84.542 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.815 local terms energy: -123.536106 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -9.550 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -253.746093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.746093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.746093 (E_RNA) where: Base-Base interactions energy: -122.668 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.562 local terms energy: -130.515515 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -707.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.656865 (E_RNA) where: Base-Base interactions energy: -476.173 where: short stacking energy: -221.556 Base-Backbone interact. energy: -0.500 local terms energy: -230.983131 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -62.790 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -659.234129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.234129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.234129 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -194.678 Base-Backbone interact. energy: -2.372 local terms energy: -211.640583 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -30.710 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -625.863632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.863632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.863632 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -192.847 Base-Backbone interact. energy: 0.400 local terms energy: -196.901740 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -26.830 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -637.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.165816 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -188.581 Base-Backbone interact. energy: -1.866 local terms energy: -201.377453 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -57.769 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -466.674296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.674296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674296 (E_RNA) where: Base-Base interactions energy: -285.668 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.300 local terms energy: -180.705897 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -486.613502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.613502 (E_RNA) where: Base-Base interactions energy: -300.051 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.273 local terms energy: -186.289882 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -54.573 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: 62 Temperature: 1.200000 Total energy: -404.234078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234078 (E_RNA) where: Base-Base interactions energy: -253.262 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.010 local terms energy: -150.962605 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -31.707 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: 62 Temperature: 1.250000 Total energy: -216.015736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015736 (E_RNA) where: Base-Base interactions energy: -96.032 where: short stacking energy: -87.581 Base-Backbone interact. energy: -0.578 local terms energy: -119.405927 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -10.795 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -260.782931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782931 (E_RNA) where: Base-Base interactions energy: -144.545 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.941 local terms energy: -115.297083 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -17.156 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: 62 Temperature: 1.350000 Total energy: -180.692183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.692183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.692183 (E_RNA) where: Base-Base interactions energy: -58.567 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.907 local terms energy: -121.218288 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: 0.347 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: 63 Temperature: 0.900000 Total energy: -703.503734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.503734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.503734 (E_RNA) where: Base-Base interactions energy: -481.461 where: short stacking energy: -220.234 Base-Backbone interact. energy: -2.115 local terms energy: -219.927751 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -59.737 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -628.919048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.919048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.919048 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -193.386 Base-Backbone interact. energy: 0.113 local terms energy: -209.922824 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -57.930 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -658.095670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.095670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.095670 (E_RNA) where: Base-Base interactions energy: -450.353 where: short stacking energy: -206.354 Base-Backbone interact. energy: -1.918 local terms energy: -205.824066 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -61.238 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -632.796072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.796072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796072 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -177.158 Base-Backbone interact. energy: -1.089 local terms energy: -198.854589 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -465.030607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.030607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.030607 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.009 local terms energy: -168.628075 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -28.086 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -483.513609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513609 (E_RNA) where: Base-Base interactions energy: -304.669 where: short stacking energy: -150.650 Base-Backbone interact. energy: 0.377 local terms energy: -179.221020 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -405.599958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.599958 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -122.695 Base-Backbone interact. energy: 0.045 local terms energy: -156.650325 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -22.994 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -279.046829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.046829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.046829 (E_RNA) where: Base-Base interactions energy: -138.778 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.036 local terms energy: -140.232989 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -13.956 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -197.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627785 (E_RNA) where: Base-Base interactions energy: -79.194 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.060 local terms energy: -118.373454 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.329 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -169.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295870 (E_RNA) where: Base-Base interactions energy: -55.620 where: short stacking energy: -39.804 Base-Backbone interact. energy: -0.741 local terms energy: -112.934175 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: 11.740 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -702.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.762759 (E_RNA) where: Base-Base interactions energy: -483.248 where: short stacking energy: -224.561 Base-Backbone interact. energy: -1.087 local terms energy: -218.428228 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -65.700 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -660.356756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.356756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.356756 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -210.830 Base-Backbone interact. energy: -0.341 local terms energy: -218.177005 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -59.504 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -677.066060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.066060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.066060 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -206.140 Base-Backbone interact. energy: -0.020 local terms energy: -227.633344 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -647.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.280741 (E_RNA) where: Base-Base interactions energy: -457.547 where: short stacking energy: -187.209 Base-Backbone interact. energy: -1.138 local terms energy: -188.594835 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -48.085 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -474.340566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.340566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.340566 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.289 local terms energy: -177.582967 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -435.035553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.035553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.035553 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.904 local terms energy: -176.459551 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -28.535 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -296.812349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.812349 (E_RNA) where: Base-Base interactions energy: -147.060 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.908 local terms energy: -148.844361 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -25.922 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -374.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.788452 (E_RNA) where: Base-Base interactions energy: -222.898 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.456 local terms energy: -151.434268 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -24.094 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -186.787463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.787463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.787463 (E_RNA) where: Base-Base interactions energy: -80.884 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.785 local terms energy: -105.118736 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -183.325921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.325921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.325921 (E_RNA) where: Base-Base interactions energy: -66.896 where: short stacking energy: -49.104 Base-Backbone interact. energy: 0.449 local terms energy: -116.879326 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -5.027 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -707.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.483760 (E_RNA) where: Base-Base interactions energy: -476.352 where: short stacking energy: -219.774 Base-Backbone interact. energy: -1.748 local terms energy: -229.384308 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -67.178 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -643.684576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.684576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.684576 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -185.516 Base-Backbone interact. energy: -1.615 local terms energy: -201.880449 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -640.762202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.762202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.762202 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -201.148 Base-Backbone interact. energy: -0.501 local terms energy: -210.881712 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -31.383 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -657.209328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.209328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.209328 (E_RNA) where: Base-Base interactions energy: -450.922 where: short stacking energy: -194.886 Base-Backbone interact. energy: -2.319 local terms energy: -203.967766 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -57.899 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -500.435658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.435658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435658 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.296 local terms energy: -168.536486 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -32.238 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -431.010706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.010706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.010706 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -128.666 Base-Backbone interact. energy: -1.090 local terms energy: -167.208646 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -306.231963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.231963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.231963 (E_RNA) where: Base-Base interactions energy: -158.379 where: short stacking energy: -84.518 Base-Backbone interact. energy: -0.690 local terms energy: -147.163394 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -388.010197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.010197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.010197 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -118.018 Base-Backbone interact. energy: 0.963 local terms energy: -159.131155 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -25.724 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -193.548374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.548374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.548374 (E_RNA) where: Base-Base interactions energy: -61.569 where: short stacking energy: -48.993 Base-Backbone interact. energy: 0.171 local terms energy: -132.150762 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -4.694 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -204.932617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.932617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.932617 (E_RNA) where: Base-Base interactions energy: -85.073 where: short stacking energy: -59.538 Base-Backbone interact. energy: -0.494 local terms energy: -119.365210 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -5.570 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: 66 Temperature: 0.900000 Total energy: -711.040670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.040670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.040670 (E_RNA) where: Base-Base interactions energy: -481.210 where: short stacking energy: -230.336 Base-Backbone interact. energy: -2.664 local terms energy: -227.166833 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -69.593 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -653.641938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.641938 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -203.285 Base-Backbone interact. energy: 0.718 local terms energy: -207.244376 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -62.566 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -662.365909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.365909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.365909 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -198.188 Base-Backbone interact. energy: -0.518 local terms energy: -204.376484 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -57.019 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -599.246404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246404 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -186.078 Base-Backbone interact. energy: -0.464 local terms energy: -206.839510 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -55.752 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -509.871424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871424 (E_RNA) where: Base-Base interactions energy: -341.920 where: short stacking energy: -158.683 Base-Backbone interact. energy: 1.256 local terms energy: -169.207316 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -489.437964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.437964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437964 (E_RNA) where: Base-Base interactions energy: -322.880 where: short stacking energy: -141.914 Base-Backbone interact. energy: -1.101 local terms energy: -165.456848 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -36.940 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -428.837571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.837571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.837571 (E_RNA) where: Base-Base interactions energy: -273.052 where: short stacking energy: -116.511 Base-Backbone interact. energy: 0.034 local terms energy: -155.819470 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -26.233 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -310.864370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.864370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.864370 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -88.801 Base-Backbone interact. energy: 2.627 local terms energy: -144.276128 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -5.594 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -239.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.530148 (E_RNA) where: Base-Base interactions energy: -102.010 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.375 local terms energy: -137.145288 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -6.333 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -170.331860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.331860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.331860 (E_RNA) where: Base-Base interactions energy: -72.187 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.782 local terms energy: -97.362048 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 4.679 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: 67 Temperature: 0.900000 Total energy: -699.347022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.347022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.347022 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -229.716 Base-Backbone interact. energy: -0.347 local terms energy: -221.659219 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -69.383 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -647.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.095287 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -194.573 Base-Backbone interact. energy: -1.400 local terms energy: -194.097353 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -52.856 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -655.575279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.575279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.575279 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -202.521 Base-Backbone interact. energy: 3.240 local terms energy: -210.536976 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -55.669 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: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -585.998859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998859 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.323 local terms energy: -194.233310 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -51.215 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -504.445168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445168 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.408 local terms energy: -179.397125 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -34.163 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -427.021939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.021939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.021939 (E_RNA) where: Base-Base interactions energy: -267.802 where: short stacking energy: -125.139 Base-Backbone interact. energy: 0.359 local terms energy: -159.578263 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -24.184 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -450.310436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.310436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.310436 (E_RNA) where: Base-Base interactions energy: -291.446 where: short stacking energy: -129.856 Base-Backbone interact. energy: -1.069 local terms energy: -157.794573 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -24.441 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -261.942067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.942067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.942067 (E_RNA) where: Base-Base interactions energy: -124.391 where: short stacking energy: -82.022 Base-Backbone interact. energy: -1.781 local terms energy: -135.769972 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -8.832 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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -201.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.945820 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -58.299 Base-Backbone interact. energy: -1.654 local terms energy: -123.858508 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -6.517 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -181.457711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.457711 (E_RNA) where: Base-Base interactions energy: -65.527 where: short stacking energy: -65.222 Base-Backbone interact. energy: 2.557 local terms energy: -118.487877 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -1.702 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -706.160340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.160340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.160340 (E_RNA) where: Base-Base interactions energy: -481.899 where: short stacking energy: -227.509 Base-Backbone interact. energy: -1.508 local terms energy: -222.753960 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -69.532 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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -667.869114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.869114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.869114 (E_RNA) where: Base-Base interactions energy: -457.131 where: short stacking energy: -214.491 Base-Backbone interact. energy: -1.098 local terms energy: -209.639944 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -54.956 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -640.250829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.250829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.250829 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -183.646 Base-Backbone interact. energy: 0.010 local terms energy: -191.559551 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -49.533 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -578.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662372 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.572 local terms energy: -188.708455 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -40.376 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -496.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216307 (E_RNA) where: Base-Base interactions energy: -313.795 where: short stacking energy: -148.634 Base-Backbone interact. energy: -1.902 local terms energy: -180.519598 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -35.382 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -425.771041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.771041 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.859 local terms energy: -187.041183 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -41.143 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -486.829931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.829931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829931 (E_RNA) where: Base-Base interactions energy: -327.579 where: short stacking energy: -138.921 Base-Backbone interact. energy: 0.757 local terms energy: -160.007396 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -26.566 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -260.613997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.613997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.613997 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.610 local terms energy: -140.681998 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -8.388 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -195.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.958526 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -53.821 Base-Backbone interact. energy: 1.087 local terms energy: -130.573666 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: 0.037 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -192.890450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.890450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.890450 (E_RNA) where: Base-Base interactions energy: -77.855 where: short stacking energy: -51.886 Base-Backbone interact. energy: -1.427 local terms energy: -113.608808 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 7.800 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: 69 Temperature: 0.900000 Total energy: -709.052435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.052435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.052435 (E_RNA) where: Base-Base interactions energy: -479.621 where: short stacking energy: -233.099 Base-Backbone interact. energy: -1.265 local terms energy: -228.165912 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -67.204 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -678.417031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.417031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.417031 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -219.580 Base-Backbone interact. energy: 0.706 local terms energy: -216.609150 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -63.919 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -663.891038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.891038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.891038 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -195.410 Base-Backbone interact. energy: 0.081 local terms energy: -221.050719 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -567.975787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975787 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -173.832 Base-Backbone interact. energy: 0.144 local terms energy: -189.708210 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -43.707 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -469.698296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698296 (E_RNA) where: Base-Base interactions energy: -285.414 where: short stacking energy: -149.164 Base-Backbone interact. energy: -1.392 local terms energy: -182.891747 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -41.032 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -497.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963141 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -141.116 Base-Backbone interact. energy: 0.243 local terms energy: -178.154224 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -37.761 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: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -379.918778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.918778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918778 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.865 local terms energy: -152.191592 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -28.230 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -228.297987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297987 (E_RNA) where: Base-Base interactions energy: -92.615 where: short stacking energy: -69.545 Base-Backbone interact. energy: -2.562 local terms energy: -133.121253 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -6.058 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -200.563507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563507 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -55.371 Base-Backbone interact. energy: 0.841 local terms energy: -116.995684 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -4.285 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -182.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.768304 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.721 local terms energy: -121.729521 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: 4.314 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -712.904256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.904256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.904256 (E_RNA) where: Base-Base interactions energy: -483.862 where: short stacking energy: -227.725 Base-Backbone interact. energy: 0.171 local terms energy: -229.213237 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -65.087 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -670.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.012417 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -209.571 Base-Backbone interact. energy: -0.567 local terms energy: -203.344843 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -57.608 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -631.442799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.442799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.442799 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -181.290 Base-Backbone interact. energy: -0.673 local terms energy: -205.535949 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -57.384 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -570.061152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061152 (E_RNA) where: Base-Base interactions energy: -379.009 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.171 local terms energy: -190.881568 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -28.538 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -450.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958603 (E_RNA) where: Base-Base interactions energy: -288.977 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.727 local terms energy: -161.254207 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -27.243 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -468.401874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.401874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.401874 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.606 local terms energy: -166.603706 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -27.004 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -377.399766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399766 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.766 local terms energy: -143.073690 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -210.576384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.576384 (E_RNA) where: Base-Base interactions energy: -89.379 where: short stacking energy: -66.616 Base-Backbone interact. energy: -1.105 local terms energy: -120.091971 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -27.767 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -193.265935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.265935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.265935 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -61.151 Base-Backbone interact. energy: -1.319 local terms energy: -119.563741 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -1.661 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -187.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568516 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -54.557 Base-Backbone interact. energy: -1.439 local terms energy: -123.907686 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -3.291 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -713.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.024070 (E_RNA) where: Base-Base interactions energy: -473.766 where: short stacking energy: -220.678 Base-Backbone interact. energy: -2.094 local terms energy: -237.163969 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -683.391818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.391818 (E_RNA) where: Base-Base interactions energy: -469.730 where: short stacking energy: -203.008 Base-Backbone interact. energy: -0.879 local terms energy: -212.783343 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -54.668 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -637.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.927208 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -193.025 Base-Backbone interact. energy: -0.511 local terms energy: -200.014292 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -56.255 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -587.782486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782486 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -186.267 Base-Backbone interact. energy: -1.032 local terms energy: -186.824047 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.020 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -432.329729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.329729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329729 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -120.291 Base-Backbone interact. energy: -1.205 local terms energy: -160.100199 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -21.886 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -468.185354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.185354 (E_RNA) where: Base-Base interactions energy: -308.202 where: short stacking energy: -135.704 Base-Backbone interact. energy: 0.613 local terms energy: -160.596002 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -403.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.897373 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.865 local terms energy: -150.912281 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -23.455 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -232.569725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.569725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.569725 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -66.762 Base-Backbone interact. energy: -1.407 local terms energy: -123.173060 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -5.830 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -198.159495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159495 (E_RNA) where: Base-Base interactions energy: -75.888 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.139 local terms energy: -122.132376 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -9.596 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: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -181.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.796886 (E_RNA) where: Base-Base interactions energy: -67.108 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.514 local terms energy: -114.174635 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: 2.022 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -694.707789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.707789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.707789 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -221.760 Base-Backbone interact. energy: -0.781 local terms energy: -225.291984 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -31.518 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: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -672.172041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.172041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.172041 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -211.521 Base-Backbone interact. energy: -1.419 local terms energy: -220.878973 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -62.304 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -632.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.460892 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -193.112 Base-Backbone interact. energy: -0.664 local terms energy: -205.737910 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -26.090 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -580.704629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704629 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -180.352 Base-Backbone interact. energy: -0.203 local terms energy: -184.367339 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -45.034 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -518.611288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.611288 (E_RNA) where: Base-Base interactions energy: -348.308 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.798 local terms energy: -169.505887 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.757 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -449.059375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.059375 (E_RNA) where: Base-Base interactions energy: -275.083 where: short stacking energy: -123.496 Base-Backbone interact. energy: -0.581 local terms energy: -173.395544 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -24.814 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -399.266782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.266782 (E_RNA) where: Base-Base interactions energy: -235.966 where: short stacking energy: -125.817 Base-Backbone interact. energy: 1.783 local terms energy: -165.084189 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -23.756 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -263.422542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.422542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.422542 (E_RNA) where: Base-Base interactions energy: -118.631 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.261 local terms energy: -144.530510 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -14.485 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -193.320729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320729 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -59.169 Base-Backbone interact. energy: 0.648 local terms energy: -110.531846 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 3.905 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: 72 Temperature: 1.350000 Total energy: -189.770243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770243 (E_RNA) where: Base-Base interactions energy: -69.635 where: short stacking energy: -57.925 Base-Backbone interact. energy: 0.628 local terms energy: -120.763465 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: 0.553 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -693.011456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.011456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.011456 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -204.126 Base-Backbone interact. energy: -1.389 local terms energy: -219.253974 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -28.247 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -644.897530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.897530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897530 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -196.725 Base-Backbone interact. energy: -0.569 local terms energy: -205.032426 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -56.703 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -649.346469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.346469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.346469 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.682 local terms energy: -215.528266 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -55.517 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -562.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.989636 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.598 local terms energy: -193.528194 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -42.250 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198565 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.128 local terms energy: -181.456708 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -454.387408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.387408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.387408 (E_RNA) where: Base-Base interactions energy: -289.037 where: short stacking energy: -144.839 Base-Backbone interact. energy: 1.262 local terms energy: -166.613248 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -36.721 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -394.038651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.038651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038651 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -112.411 Base-Backbone interact. energy: 0.847 local terms energy: -152.447291 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -20.030 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -294.374122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.374122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.374122 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -74.304 Base-Backbone interact. energy: -2.086 local terms energy: -152.391517 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -8.767 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -210.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.643027 (E_RNA) where: Base-Base interactions energy: -89.546 where: short stacking energy: -70.632 Base-Backbone interact. energy: 0.542 local terms energy: -121.639314 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -3.419 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -199.924618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.924618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.924618 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.819 local terms energy: -118.780579 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -698.584703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.584703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.584703 (E_RNA) where: Base-Base interactions energy: -479.194 where: short stacking energy: -220.767 Base-Backbone interact. energy: -1.619 local terms energy: -217.772347 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -64.546 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -660.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.587726 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.133 local terms energy: -213.443009 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -50.134 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -623.241975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241975 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -190.642 Base-Backbone interact. energy: 0.115 local terms energy: -206.482770 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -57.579 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: 74 Temperature: 1.050000 Total energy: -542.982879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982879 (E_RNA) where: Base-Base interactions energy: -350.066 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.943 local terms energy: -191.974341 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -22.307 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -587.955720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955720 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -175.455 Base-Backbone interact. energy: 0.160 local terms energy: -197.082995 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -48.437 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -455.127444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.127444 (E_RNA) where: Base-Base interactions energy: -291.692 where: short stacking energy: -134.427 Base-Backbone interact. energy: -1.085 local terms energy: -162.350088 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -35.116 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -422.196232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.196232 (E_RNA) where: Base-Base interactions energy: -258.544 where: short stacking energy: -138.232 Base-Backbone interact. energy: 1.372 local terms energy: -165.024346 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -27.696 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -277.520339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.520339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.520339 (E_RNA) where: Base-Base interactions energy: -151.287 where: short stacking energy: -80.694 Base-Backbone interact. energy: 1.928 local terms energy: -128.161463 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -228.355256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.355256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.355256 (E_RNA) where: Base-Base interactions energy: -105.942 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.057 local terms energy: -122.356224 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -5.200 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -176.682427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.682427 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -55.249 Base-Backbone interact. energy: 4.253 local terms energy: -108.185799 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: 9.047 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -699.043522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.043522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.043522 (E_RNA) where: Base-Base interactions energy: -464.789 where: short stacking energy: -209.287 Base-Backbone interact. energy: -1.096 local terms energy: -233.158294 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -64.309 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -672.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.118578 (E_RNA) where: Base-Base interactions energy: -469.020 where: short stacking energy: -195.424 Base-Backbone interact. energy: -2.380 local terms energy: -200.718079 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -666.476291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.476291 (E_RNA) where: Base-Base interactions energy: -462.012 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.087 local terms energy: -204.377190 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -51.493 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -579.435429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435429 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -178.510 Base-Backbone interact. energy: -0.161 local terms energy: -202.016571 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -530.362320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.362320 (E_RNA) where: Base-Base interactions energy: -353.753 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.582 local terms energy: -176.026406 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.397 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -477.755029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.755029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755029 (E_RNA) where: Base-Base interactions energy: -311.346 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.552 local terms energy: -165.856992 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -35.320 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: 75 Temperature: 1.200000 Total energy: -429.756972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.756972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.756972 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.332 local terms energy: -161.999625 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -288.478076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.478076 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -77.561 Base-Backbone interact. energy: 0.142 local terms energy: -138.271074 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.569 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -221.451516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.451516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.451516 (E_RNA) where: Base-Base interactions energy: -110.517 where: short stacking energy: -67.502 Base-Backbone interact. energy: 1.818 local terms energy: -112.752867 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -4.889 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -186.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.688484 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -44.717 Base-Backbone interact. energy: -1.107 local terms energy: -132.676425 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -4.154 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -712.908824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.908824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.908824 (E_RNA) where: Base-Base interactions energy: -487.999 where: short stacking energy: -228.671 Base-Backbone interact. energy: -2.944 local terms energy: -221.965462 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -63.177 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -658.857716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.857716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.857716 (E_RNA) where: Base-Base interactions energy: -442.121 where: short stacking energy: -204.247 Base-Backbone interact. energy: -0.755 local terms energy: -215.981897 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -62.852 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: 76 Temperature: 1.000000 Total energy: -650.357784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.357784 (E_RNA) where: Base-Base interactions energy: -455.802 where: short stacking energy: -200.642 Base-Backbone interact. energy: -1.090 local terms energy: -193.465505 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -53.679 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -581.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047850 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -193.340 Base-Backbone interact. energy: 1.588 local terms energy: -187.506787 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.779 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -527.155121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155121 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.918 local terms energy: -161.360958 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.464 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -460.558793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.558793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.558793 (E_RNA) where: Base-Base interactions energy: -305.042 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.047 local terms energy: -155.470142 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -390.242917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.242917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.242917 (E_RNA) where: Base-Base interactions energy: -225.184 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.420 local terms energy: -164.638812 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -27.392 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -274.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.475873 (E_RNA) where: Base-Base interactions energy: -150.520 where: short stacking energy: -95.458 Base-Backbone interact. energy: -1.878 local terms energy: -122.078205 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -6.079 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -187.630910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.630910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.630910 (E_RNA) where: Base-Base interactions energy: -72.176 where: short stacking energy: -57.314 Base-Backbone interact. energy: -0.957 local terms energy: -114.498313 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -1.124 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -188.530986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.530986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.530986 (E_RNA) where: Base-Base interactions energy: -77.325 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.202 local terms energy: -111.004121 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -714.012783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.012783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.012783 (E_RNA) where: Base-Base interactions energy: -488.351 where: short stacking energy: -220.140 Base-Backbone interact. energy: -2.236 local terms energy: -223.425456 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -65.262 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -651.005647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.005647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.005647 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -199.365 Base-Backbone interact. energy: 0.832 local terms energy: -211.400969 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -57.458 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -649.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.610868 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -190.618 Base-Backbone interact. energy: -2.929 local terms energy: -201.048699 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -545.716351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.716351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716351 (E_RNA) where: Base-Base interactions energy: -355.333 where: short stacking energy: -167.492 Base-Backbone interact. energy: -2.250 local terms energy: -188.133338 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -40.339 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.419584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.419584 (E_RNA) where: Base-Base interactions energy: -352.599 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.669 local terms energy: -193.151952 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -37.136 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -470.165954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165954 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -149.371 Base-Backbone interact. energy: -1.033 local terms energy: -171.611167 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -31.935 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: 77 Temperature: 1.200000 Total energy: -406.105227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.105227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.105227 (E_RNA) where: Base-Base interactions energy: -247.407 where: short stacking energy: -109.049 Base-Backbone interact. energy: 0.671 local terms energy: -159.368938 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -28.991 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -272.568276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.568276 (E_RNA) where: Base-Base interactions energy: -137.631 where: short stacking energy: -92.084 Base-Backbone interact. energy: 0.856 local terms energy: -135.793908 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -19.036 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -217.557107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.557107 (E_RNA) where: Base-Base interactions energy: -91.543 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.447 local terms energy: -125.566985 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -195.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671402 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.567 local terms energy: -123.067583 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -1.191 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -714.288747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.288747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.288747 (E_RNA) where: Base-Base interactions energy: -484.631 where: short stacking energy: -215.442 Base-Backbone interact. energy: -1.282 local terms energy: -228.376132 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -62.503 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -661.937987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.937987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.937987 (E_RNA) where: Base-Base interactions energy: -452.074 where: short stacking energy: -198.679 Base-Backbone interact. energy: -1.526 local terms energy: -208.337985 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -54.677 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -617.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.434027 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.512 local terms energy: -209.807513 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -54.966 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -545.018842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.018842 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -167.602 Base-Backbone interact. energy: -2.456 local terms energy: -176.832223 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.686 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -544.544571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544571 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -165.557 Base-Backbone interact. energy: 0.059 local terms energy: -182.195771 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -47.594 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -474.991190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.991190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.991190 (E_RNA) where: Base-Base interactions energy: -311.055 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.313 local terms energy: -163.622586 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -35.069 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -443.592839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.592839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.592839 (E_RNA) where: Base-Base interactions energy: -298.142 where: short stacking energy: -136.096 Base-Backbone interact. energy: 1.028 local terms energy: -146.479521 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -20.030 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -272.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.798289 (E_RNA) where: Base-Base interactions energy: -142.102 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.897 local terms energy: -129.798853 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -0.591 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -199.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.714944 (E_RNA) where: Base-Base interactions energy: -80.294 where: short stacking energy: -70.926 Base-Backbone interact. energy: 3.053 local terms energy: -122.474351 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -3.404 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -183.347542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.347542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.347542 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -39.612 Base-Backbone interact. energy: -1.144 local terms energy: -120.745058 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -20.827 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -716.026683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.026683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.026683 (E_RNA) where: Base-Base interactions energy: -490.297 where: short stacking energy: -231.404 Base-Backbone interact. energy: -1.285 local terms energy: -224.444668 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -669.046540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.046540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.046540 (E_RNA) where: Base-Base interactions energy: -454.035 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.484 local terms energy: -214.527765 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -58.264 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -649.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.853955 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -191.801 Base-Backbone interact. energy: -0.757 local terms energy: -213.577265 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -55.945 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -582.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779023 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.201 local terms energy: -191.293349 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -40.045 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -541.622505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622505 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -156.723 Base-Backbone interact. energy: -1.299 local terms energy: -182.473176 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.531 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -517.460291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.460291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460291 (E_RNA) where: Base-Base interactions energy: -339.780 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.788 local terms energy: -176.892987 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -39.872 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -474.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.051396 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.217 local terms energy: -164.901194 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -350.482364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482364 (E_RNA) where: Base-Base interactions energy: -205.722 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.280 local terms energy: -144.480374 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -20.473 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -206.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.366635 (E_RNA) where: Base-Base interactions energy: -78.945 where: short stacking energy: -64.046 Base-Backbone interact. energy: -1.805 local terms energy: -125.616834 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -6.776 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -177.844527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.844527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.844527 (E_RNA) where: Base-Base interactions energy: -63.084 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.422 local terms energy: -114.338322 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: 0.318 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -693.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.255146 (E_RNA) where: Base-Base interactions energy: -467.289 where: short stacking energy: -203.247 Base-Backbone interact. energy: 0.389 local terms energy: -226.355286 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -58.692 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -694.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.861745 (E_RNA) where: Base-Base interactions energy: -478.710 where: short stacking energy: -228.675 Base-Backbone interact. energy: -0.322 local terms energy: -215.829743 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -64.437 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -652.689309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.689309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.689309 (E_RNA) where: Base-Base interactions energy: -451.936 where: short stacking energy: -209.297 Base-Backbone interact. energy: -0.932 local terms energy: -199.821951 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -56.694 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -600.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903631 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -173.763 Base-Backbone interact. energy: -2.244 local terms energy: -203.423578 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -499.152023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.152023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152023 (E_RNA) where: Base-Base interactions energy: -307.972 where: short stacking energy: -136.902 Base-Backbone interact. energy: 1.828 local terms energy: -193.007112 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -495.772119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772119 (E_RNA) where: Base-Base interactions energy: -335.892 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.531 local terms energy: -159.349366 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -446.754800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.754800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.754800 (E_RNA) where: Base-Base interactions energy: -269.078 where: short stacking energy: -137.637 Base-Backbone interact. energy: -1.215 local terms energy: -176.462294 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -29.800 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -315.756113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.756113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.756113 (E_RNA) where: Base-Base interactions energy: -176.827 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.202 local terms energy: -138.726494 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -18.013 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -210.971402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.971402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.971402 (E_RNA) where: Base-Base interactions energy: -74.425 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.799 local terms energy: -135.746903 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -10.335 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -209.092680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.092680 (E_RNA) where: Base-Base interactions energy: -71.274 where: short stacking energy: -59.028 Base-Backbone interact. energy: 0.393 local terms energy: -138.211883 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -11.901 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -710.426190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.426190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.426190 (E_RNA) where: Base-Base interactions energy: -484.521 where: short stacking energy: -196.446 Base-Backbone interact. energy: -0.203 local terms energy: -225.702096 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -698.527398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.527398 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -212.317 Base-Backbone interact. energy: -2.705 local terms energy: -227.845964 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -62.204 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -643.304868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.304868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.304868 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -202.661 Base-Backbone interact. energy: -1.481 local terms energy: -213.738115 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -57.804 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -585.541923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541923 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.525 local terms energy: -208.603229 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -48.711 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -523.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077496 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -159.226 Base-Backbone interact. energy: 0.556 local terms energy: -183.426289 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -40.843 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -467.329519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.329519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.329519 (E_RNA) where: Base-Base interactions energy: -305.067 where: short stacking energy: -147.373 Base-Backbone interact. energy: -1.018 local terms energy: -161.244264 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -36.856 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -435.821615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.821615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.821615 (E_RNA) where: Base-Base interactions energy: -255.570 where: short stacking energy: -118.037 Base-Backbone interact. energy: -1.365 local terms energy: -178.886982 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -34.181 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -309.239525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.239525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.239525 (E_RNA) where: Base-Base interactions energy: -163.141 where: short stacking energy: -80.698 Base-Backbone interact. energy: 3.080 local terms energy: -149.177966 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -26.744 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -195.871563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871563 (E_RNA) where: Base-Base interactions energy: -73.709 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.418 local terms energy: -121.744681 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: 0.103 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -195.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.304477 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -62.499 Base-Backbone interact. energy: -2.133 local terms energy: -123.925335 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: 3.482 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -708.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.699914 (E_RNA) where: Base-Base interactions energy: -489.880 where: short stacking energy: -202.241 Base-Backbone interact. energy: -1.485 local terms energy: -217.335793 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -60.343 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -694.504884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.504884 (E_RNA) where: Base-Base interactions energy: -480.622 where: short stacking energy: -222.629 Base-Backbone interact. energy: -1.454 local terms energy: -212.428921 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -62.715 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -649.688543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.688543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.688543 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -199.685 Base-Backbone interact. energy: -0.813 local terms energy: -209.942297 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -62.903 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -588.233093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233093 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -172.968 Base-Backbone interact. energy: 1.388 local terms energy: -196.526546 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.767 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -509.375830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.375830 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -136.827 Base-Backbone interact. energy: -0.670 local terms energy: -180.554245 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -462.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534545 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.255 local terms energy: -166.929572 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -25.016 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -451.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623990 (E_RNA) where: Base-Base interactions energy: -282.894 where: short stacking energy: -125.330 Base-Backbone interact. energy: 5.375 local terms energy: -174.105426 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -31.463 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -312.578872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.578872 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -85.217 Base-Backbone interact. energy: -1.308 local terms energy: -136.520818 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -18.404 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -197.561777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.561777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.561777 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.681 local terms energy: -123.970845 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.639 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -178.224107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.224107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.224107 (E_RNA) where: Base-Base interactions energy: -62.995 where: short stacking energy: -62.038 Base-Backbone interact. energy: 3.470 local terms energy: -118.698994 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -701.550851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.550851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.550851 (E_RNA) where: Base-Base interactions energy: -486.257 where: short stacking energy: -199.109 Base-Backbone interact. energy: -0.806 local terms energy: -214.488121 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -62.481 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -689.306946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.306946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.306946 (E_RNA) where: Base-Base interactions energy: -465.891 where: short stacking energy: -223.809 Base-Backbone interact. energy: -2.404 local terms energy: -221.011904 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -661.906801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.906801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.906801 (E_RNA) where: Base-Base interactions energy: -451.395 where: short stacking energy: -212.111 Base-Backbone interact. energy: -1.319 local terms energy: -209.192862 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -517.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014876 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.046 local terms energy: -184.253004 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -26.742 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -597.525722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525722 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -186.510 Base-Backbone interact. energy: -0.223 local terms energy: -201.200316 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -50.144 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -477.095667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.095667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.095667 (E_RNA) where: Base-Base interactions energy: -309.911 where: short stacking energy: -152.595 Base-Backbone interact. energy: 4.410 local terms energy: -171.594368 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -457.432282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.432282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.432282 (E_RNA) where: Base-Base interactions energy: -296.912 where: short stacking energy: -139.972 Base-Backbone interact. energy: 4.028 local terms energy: -164.548304 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -326.151899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.151899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.151899 (E_RNA) where: Base-Base interactions energy: -187.237 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.370 local terms energy: -138.544973 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -10.068 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: 83 Temperature: 1.300000 Total energy: -192.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.589898 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -57.523 Base-Backbone interact. energy: -1.437 local terms energy: -130.158845 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: 3.058 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -210.137584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.137584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.137584 (E_RNA) where: Base-Base interactions energy: -112.242 where: short stacking energy: -63.480 Base-Backbone interact. energy: -1.500 local terms energy: -96.394911 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: 11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -706.050609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.050609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.050609 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -202.096 Base-Backbone interact. energy: -1.088 local terms energy: -215.341124 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -61.209 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -687.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.918616 (E_RNA) where: Base-Base interactions energy: -473.195 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.475 local terms energy: -214.247952 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -59.483 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -652.454891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.454891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.454891 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -180.849 Base-Backbone interact. energy: -1.647 local terms energy: -211.508590 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -512.024791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.024791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.024791 (E_RNA) where: Base-Base interactions energy: -337.829 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.327 local terms energy: -173.868701 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -33.223 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -588.771625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771625 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -175.150 Base-Backbone interact. energy: -1.953 local terms energy: -193.665980 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -45.658 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -473.891921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.891921 (E_RNA) where: Base-Base interactions energy: -299.429 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.411 local terms energy: -174.051969 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -29.923 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -470.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.347575 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.928 local terms energy: -167.098475 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -318.248486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.248486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.248486 (E_RNA) where: Base-Base interactions energy: -180.872 where: short stacking energy: -112.697 Base-Backbone interact. energy: 0.228 local terms energy: -137.604947 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -14.402 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -211.834604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.834604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.834604 (E_RNA) where: Base-Base interactions energy: -105.852 where: short stacking energy: -53.711 Base-Backbone interact. energy: 1.691 local terms energy: -107.673724 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: 11.642 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: 84 Temperature: 1.350000 Total energy: -222.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054389 (E_RNA) where: Base-Base interactions energy: -119.300 where: short stacking energy: -78.020 Base-Backbone interact. energy: 2.898 local terms energy: -105.652540 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -5.596 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -713.556717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.556717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.556717 (E_RNA) where: Base-Base interactions energy: -501.070 where: short stacking energy: -200.101 Base-Backbone interact. energy: -0.874 local terms energy: -211.612421 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -59.120 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -671.289233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.289233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.289233 (E_RNA) where: Base-Base interactions energy: -466.596 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.726 local terms energy: -203.967664 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -680.638851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.638851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.638851 (E_RNA) where: Base-Base interactions energy: -462.550 where: short stacking energy: -217.461 Base-Backbone interact. energy: -0.827 local terms energy: -217.262036 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -605.360085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360085 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -181.395 Base-Backbone interact. energy: 1.380 local terms energy: -208.659523 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -33.580 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -502.304053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304053 (E_RNA) where: Base-Base interactions energy: -338.965 where: short stacking energy: -151.292 Base-Backbone interact. energy: 0.905 local terms energy: -164.243652 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -31.894 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -497.238899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.238899 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.059 local terms energy: -171.174270 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.853 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -458.710200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.710200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.710200 (E_RNA) where: Base-Base interactions energy: -287.841 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.085 local terms energy: -170.783989 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -36.310 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -346.335571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.335571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.335571 (E_RNA) where: Base-Base interactions energy: -182.057 where: short stacking energy: -105.079 Base-Backbone interact. energy: -1.340 local terms energy: -162.937754 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -24.871 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -195.420174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420174 (E_RNA) where: Base-Base interactions energy: -63.733 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.337 local terms energy: -131.350201 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -3.462 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -222.308634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.308634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.308634 (E_RNA) where: Base-Base interactions energy: -114.186 where: short stacking energy: -74.051 Base-Backbone interact. energy: -1.683 local terms energy: -106.439196 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: 0.253 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -713.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.464467 (E_RNA) where: Base-Base interactions energy: -498.724 where: short stacking energy: -196.662 Base-Backbone interact. energy: -2.390 local terms energy: -212.350413 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -685.268834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.268834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.268834 (E_RNA) where: Base-Base interactions energy: -475.529 where: short stacking energy: -202.454 Base-Backbone interact. energy: 0.408 local terms energy: -210.147282 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -667.284473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.284473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.284473 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -215.133 Base-Backbone interact. energy: -1.504 local terms energy: -221.783145 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -65.925 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -600.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664672 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -189.066 Base-Backbone interact. energy: -0.308 local terms energy: -196.161962 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -523.152904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152904 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -160.713 Base-Backbone interact. energy: 0.671 local terms energy: -173.962940 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -44.550 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -489.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.543093 (E_RNA) where: Base-Base interactions energy: -332.919 where: short stacking energy: -153.582 Base-Backbone interact. energy: -1.317 local terms energy: -155.306584 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -32.383 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -464.447854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.447854 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.442 local terms energy: -163.689973 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -33.534 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -354.561690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.561690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.561690 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -97.335 Base-Backbone interact. energy: -1.422 local terms energy: -143.267011 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -16.237 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -189.520615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.520615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.520615 (E_RNA) where: Base-Base interactions energy: -63.617 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.181 local terms energy: -125.722626 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: 4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -197.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.137535 (E_RNA) where: Base-Base interactions energy: -84.068 where: short stacking energy: -59.080 Base-Backbone interact. energy: 4.128 local terms energy: -117.198227 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: 0.340 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -722.378808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.378808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.378808 (E_RNA) where: Base-Base interactions energy: -515.835 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.513 local terms energy: -206.031082 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -61.082 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -680.467208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.467208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.467208 (E_RNA) where: Base-Base interactions energy: -463.636 where: short stacking energy: -206.077 Base-Backbone interact. energy: -0.801 local terms energy: -216.030187 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -64.159 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -677.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.696851 (E_RNA) where: Base-Base interactions energy: -464.023 where: short stacking energy: -220.564 Base-Backbone interact. energy: -2.352 local terms energy: -211.321757 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -60.266 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.378913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378913 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.135 local terms energy: -195.789215 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.273 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -545.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439841 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -179.572 Base-Backbone interact. energy: 0.420 local terms energy: -171.367193 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -500.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.477721 (E_RNA) where: Base-Base interactions energy: -332.837 where: short stacking energy: -131.429 Base-Backbone interact. energy: -1.059 local terms energy: -166.581887 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -471.605453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.605453 (E_RNA) where: Base-Base interactions energy: -296.628 where: short stacking energy: -129.864 Base-Backbone interact. energy: -1.098 local terms energy: -173.879250 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -29.808 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -387.165868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165868 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -107.392 Base-Backbone interact. energy: -1.306 local terms energy: -149.679921 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -21.771 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -235.491694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.491694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.491694 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.310 local terms energy: -127.629762 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -15.441 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -209.509311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.509311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.509311 (E_RNA) where: Base-Base interactions energy: -94.507 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.542 local terms energy: -114.459798 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -4.460 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -721.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.029221 (E_RNA) where: Base-Base interactions energy: -510.742 where: short stacking energy: -213.659 Base-Backbone interact. energy: 0.232 local terms energy: -210.519328 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -60.205 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -680.098659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.098659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.098659 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -197.350 Base-Backbone interact. energy: 0.267 local terms energy: -214.503960 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -59.992 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -686.327644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.327644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.327644 (E_RNA) where: Base-Base interactions energy: -457.209 where: short stacking energy: -218.733 Base-Backbone interact. energy: -0.412 local terms energy: -228.707294 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -64.886 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -590.897901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897901 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -177.107 Base-Backbone interact. energy: 0.358 local terms energy: -194.918667 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -54.866 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -513.760095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.760095 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.890 local terms energy: -180.481419 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -22.544 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -490.471926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.471926 (E_RNA) where: Base-Base interactions energy: -311.004 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.739 local terms energy: -178.728601 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -395.302834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.302834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.302834 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -110.232 Base-Backbone interact. energy: 3.846 local terms energy: -161.800179 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -24.761 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -443.897031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.897031 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -127.271 Base-Backbone interact. energy: -1.479 local terms energy: -157.860989 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -31.203 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -268.588631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.588631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.588631 (E_RNA) where: Base-Base interactions energy: -135.680 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.221 local terms energy: -132.687537 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -8.789 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -188.512285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.512285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.512285 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -56.978 Base-Backbone interact. energy: 0.116 local terms energy: -114.365642 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -2.115 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -722.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.964101 (E_RNA) where: Base-Base interactions energy: -502.254 where: short stacking energy: -208.097 Base-Backbone interact. energy: -0.785 local terms energy: -219.925336 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -62.135 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -684.975160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.975160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.975160 (E_RNA) where: Base-Base interactions energy: -464.896 where: short stacking energy: -210.258 Base-Backbone interact. energy: 0.747 local terms energy: -220.825327 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -674.686305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.686305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.686305 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -220.107 Base-Backbone interact. energy: -1.485 local terms energy: -225.784693 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -626.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.683380 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -189.682 Base-Backbone interact. energy: -0.649 local terms energy: -200.381658 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -505.752264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.752264 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.417 local terms energy: -181.184687 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -491.749387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749387 (E_RNA) where: Base-Base interactions energy: -303.690 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.939 local terms energy: -187.120293 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -421.513555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.513555 (E_RNA) where: Base-Base interactions energy: -249.753 where: short stacking energy: -126.416 Base-Backbone interact. energy: 3.158 local terms energy: -174.919359 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -31.880 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -443.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.002680 (E_RNA) where: Base-Base interactions energy: -274.839 where: short stacking energy: -130.885 Base-Backbone interact. energy: 0.135 local terms energy: -168.299280 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -27.052 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -268.904271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.904271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.904271 (E_RNA) where: Base-Base interactions energy: -131.278 where: short stacking energy: -78.405 Base-Backbone interact. energy: -2.372 local terms energy: -135.254701 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -5.848 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -195.854099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.854099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854099 (E_RNA) where: Base-Base interactions energy: -70.152 where: short stacking energy: -62.136 Base-Backbone interact. energy: -1.251 local terms energy: -124.450272 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -732.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.768390 (E_RNA) where: Base-Base interactions energy: -512.984 where: short stacking energy: -212.210 Base-Backbone interact. energy: -1.477 local terms energy: -218.307725 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -63.293 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -671.974971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.974971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.974971 (E_RNA) where: Base-Base interactions energy: -448.367 where: short stacking energy: -213.924 Base-Backbone interact. energy: -1.227 local terms energy: -222.381190 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -62.715 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -658.686806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.686806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.686806 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -217.340 Base-Backbone interact. energy: -0.049 local terms energy: -209.088104 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -63.750 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -598.919333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919333 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -172.333 Base-Backbone interact. energy: 2.347 local terms energy: -205.073881 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -498.420560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.420560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420560 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -157.047 Base-Backbone interact. energy: -1.783 local terms energy: -183.829105 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.482 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -506.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634371 (E_RNA) where: Base-Base interactions energy: -333.898 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.292 local terms energy: -172.444496 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -34.769 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -430.847529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.847529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.847529 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.515 local terms energy: -171.091381 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -36.601 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -442.551715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.551715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.551715 (E_RNA) where: Base-Base interactions energy: -282.137 where: short stacking energy: -124.904 Base-Backbone interact. energy: 1.979 local terms energy: -162.393794 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -29.063 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -265.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.147539 (E_RNA) where: Base-Base interactions energy: -130.999 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.626 local terms energy: -133.522921 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -11.845 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -176.476722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.476722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.476722 (E_RNA) where: Base-Base interactions energy: -57.636 where: short stacking energy: -51.601 Base-Backbone interact. energy: -0.713 local terms energy: -118.127898 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: 7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -728.621805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.621805 (E_RNA) where: Base-Base interactions energy: -509.945 where: short stacking energy: -201.634 Base-Backbone interact. energy: -0.755 local terms energy: -217.922454 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -61.032 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -693.625462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.625462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.625462 (E_RNA) where: Base-Base interactions energy: -466.112 where: short stacking energy: -229.595 Base-Backbone interact. energy: -0.653 local terms energy: -226.860183 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -656.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.691415 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.045 local terms energy: -224.368853 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -62.683 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -587.083679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083679 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -193.719 Base-Backbone interact. energy: -0.573 local terms energy: -175.526268 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -45.915 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -498.480603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480603 (E_RNA) where: Base-Base interactions energy: -332.108 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.107 local terms energy: -166.266174 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -44.914 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -482.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.062000 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -147.831 Base-Backbone interact. energy: -1.149 local terms energy: -149.076304 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -31.542 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -429.609384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.609384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609384 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.201 local terms energy: -172.399222 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.157 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -442.535589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.535589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535589 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.555 local terms energy: -174.218498 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -31.623 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -239.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.186491 (E_RNA) where: Base-Base interactions energy: -118.891 where: short stacking energy: -51.603 Base-Backbone interact. energy: -1.358 local terms energy: -118.938217 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -0.211 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -191.509264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.509264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.509264 (E_RNA) where: Base-Base interactions energy: -66.380 where: short stacking energy: -53.806 Base-Backbone interact. energy: 4.411 local terms energy: -129.540005 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -18.375 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -717.502523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.502523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.502523 (E_RNA) where: Base-Base interactions energy: -495.918 where: short stacking energy: -205.597 Base-Backbone interact. energy: -2.118 local terms energy: -219.466198 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -57.392 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -693.834573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.834573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.834573 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -230.572 Base-Backbone interact. energy: -1.498 local terms energy: -227.555868 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -66.301 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -651.416815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416815 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -206.764 Base-Backbone interact. energy: -0.620 local terms energy: -212.351538 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -61.660 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.792730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792730 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -164.117 Base-Backbone interact. energy: -1.095 local terms energy: -190.839106 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -513.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.155651 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -168.939 Base-Backbone interact. energy: -1.868 local terms energy: -193.663281 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -51.044 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -495.514469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.514469 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -147.227 Base-Backbone interact. energy: -1.758 local terms energy: -159.433910 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -32.083 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -459.264187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.264187 (E_RNA) where: Base-Base interactions energy: -303.995 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.566 local terms energy: -154.702873 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.562 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -396.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.666953 (E_RNA) where: Base-Base interactions energy: -237.346 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.110 local terms energy: -159.211411 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -28.243 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -183.107157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.107157 (E_RNA) where: Base-Base interactions energy: -72.008 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.201 local terms energy: -110.898918 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: 7.129 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -200.369238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.369238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.369238 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.956 local terms energy: -120.341862 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -2.053 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -711.386507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.386507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.386507 (E_RNA) where: Base-Base interactions energy: -490.022 where: short stacking energy: -200.992 Base-Backbone interact. energy: -0.078 local terms energy: -221.285697 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -693.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.243871 (E_RNA) where: Base-Base interactions energy: -458.473 where: short stacking energy: -226.765 Base-Backbone interact. energy: -0.577 local terms energy: -234.193464 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -65.973 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -661.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.098505 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.123 local terms energy: -219.087413 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -60.110 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -573.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222765 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -150.354 Base-Backbone interact. energy: -1.387 local terms energy: -186.885352 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.960 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -497.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.282382 (E_RNA) where: Base-Base interactions energy: -304.672 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.176 local terms energy: -192.434721 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -44.766 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -490.123086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.123086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.123086 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -148.910 Base-Backbone interact. energy: 0.335 local terms energy: -181.413313 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.186 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -497.274051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274051 (E_RNA) where: Base-Base interactions energy: -332.134 where: short stacking energy: -150.825 Base-Backbone interact. energy: -3.083 local terms energy: -162.056335 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -379.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761145 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.791 local terms energy: -136.633457 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.248 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -203.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.246474 (E_RNA) where: Base-Base interactions energy: -86.680 where: short stacking energy: -56.980 Base-Backbone interact. energy: 0.218 local terms energy: -116.784189 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -194.199431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.199431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199431 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.217 local terms energy: -119.866930 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -702.981070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.981070 (E_RNA) where: Base-Base interactions energy: -500.707 where: short stacking energy: -212.932 Base-Backbone interact. energy: -1.854 local terms energy: -200.420830 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -689.183081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.183081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.183081 (E_RNA) where: Base-Base interactions energy: -461.378 where: short stacking energy: -217.680 Base-Backbone interact. energy: -1.896 local terms energy: -225.908530 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -662.663155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.663155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.663155 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -204.243 Base-Backbone interact. energy: -0.582 local terms energy: -204.324538 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -60.133 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -585.513707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513707 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -171.103 Base-Backbone interact. energy: -1.330 local terms energy: -194.768132 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -43.804 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -515.027061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027061 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.865 local terms energy: -190.266528 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -489.696283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.696283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696283 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.364 local terms energy: -176.966647 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -467.650235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650235 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.639 local terms energy: -160.585758 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -27.523 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -425.666042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.666042 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -129.419 Base-Backbone interact. energy: -0.965 local terms energy: -168.714904 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -27.862 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -195.799760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.799760 (E_RNA) where: Base-Base interactions energy: -71.366 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.335 local terms energy: -124.099432 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -3.790 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -188.988954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.988954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.988954 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -67.028 Base-Backbone interact. energy: 0.042 local terms energy: -117.128128 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -696.784719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.784719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.784719 (E_RNA) where: Base-Base interactions energy: -467.610 where: short stacking energy: -195.965 Base-Backbone interact. energy: -1.547 local terms energy: -227.627683 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -685.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.031153 (E_RNA) where: Base-Base interactions energy: -456.590 where: short stacking energy: -214.802 Base-Backbone interact. energy: 0.958 local terms energy: -229.399859 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -64.290 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: 95 Temperature: 1.000000 Total energy: -666.980554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.980554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.980554 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.552 local terms energy: -205.360568 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -52.594 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -578.593543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593543 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -190.257 Base-Backbone interact. energy: 0.744 local terms energy: -185.643662 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -49.302 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -481.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834357 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.257 local terms energy: -178.389289 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -39.425 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -481.833053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.833053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.833053 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -142.326 Base-Backbone interact. energy: 0.105 local terms energy: -169.934263 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -31.503 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -429.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711927 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.199 local terms energy: -159.620673 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -34.774 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -406.031228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.031228 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -118.583 Base-Backbone interact. energy: 0.197 local terms energy: -153.419401 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -23.197 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -208.230157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.230157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.230157 (E_RNA) where: Base-Base interactions energy: -98.847 where: short stacking energy: -70.342 Base-Backbone interact. energy: 0.235 local terms energy: -109.617636 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -2.056 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -168.684781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.684781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.684781 (E_RNA) where: Base-Base interactions energy: -67.752 where: short stacking energy: -56.053 Base-Backbone interact. energy: -1.185 local terms energy: -99.747801 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -708.649422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.649422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.649422 (E_RNA) where: Base-Base interactions energy: -491.302 where: short stacking energy: -195.731 Base-Backbone interact. energy: -2.134 local terms energy: -215.213625 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -58.685 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -680.285898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.285898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.285898 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -216.987 Base-Backbone interact. energy: -2.021 local terms energy: -211.613514 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -61.407 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -680.041471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.041471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.041471 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -194.013 Base-Backbone interact. energy: -1.628 local terms energy: -211.872475 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -53.259 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.559773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559773 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.601 local terms energy: -187.106624 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.221 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -500.868885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868885 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -146.351 Base-Backbone interact. energy: 2.401 local terms energy: -171.003960 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.131 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -467.475288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475288 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.125 local terms energy: -166.317756 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -414.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.646195 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.542 local terms energy: -146.608248 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -399.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.879052 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -108.640 Base-Backbone interact. energy: 1.871 local terms energy: -147.471769 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -21.779 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -204.381891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.381891 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.270 local terms energy: -137.361318 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -9.002 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -184.160498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160498 (E_RNA) where: Base-Base interactions energy: -66.459 where: short stacking energy: -48.955 Base-Backbone interact. energy: 0.348 local terms energy: -118.049182 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.196 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -716.283656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.283656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.283656 (E_RNA) where: Base-Base interactions energy: -491.278 where: short stacking energy: -214.168 Base-Backbone interact. energy: -2.069 local terms energy: -222.936552 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -704.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.228247 (E_RNA) where: Base-Base interactions energy: -470.297 where: short stacking energy: -230.916 Base-Backbone interact. energy: -1.069 local terms energy: -232.862686 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -654.225241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.225241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.225241 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -193.679 Base-Backbone interact. energy: -0.198 local terms energy: -215.777354 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -56.239 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -605.409413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409413 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -187.271 Base-Backbone interact. energy: -0.364 local terms energy: -194.510319 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.680 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -541.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884962 (E_RNA) where: Base-Base interactions energy: -335.842 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.049 local terms energy: -205.994038 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -54.196 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -508.878368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878368 (E_RNA) where: Base-Base interactions energy: -331.243 where: short stacking energy: -170.355 Base-Backbone interact. energy: 1.653 local terms energy: -179.288461 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -400.546536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.546536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.546536 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -115.516 Base-Backbone interact. energy: 0.337 local terms energy: -159.772841 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -31.640 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -385.320363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320363 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -111.628 Base-Backbone interact. energy: -1.015 local terms energy: -147.729921 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -21.439 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -184.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.231612 (E_RNA) where: Base-Base interactions energy: -60.108 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.790 local terms energy: -123.334273 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: 2.518 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -201.857512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857512 (E_RNA) where: Base-Base interactions energy: -60.007 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.286 local terms energy: -141.563711 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -701.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.353584 (E_RNA) where: Base-Base interactions energy: -463.968 where: short stacking energy: -235.025 Base-Backbone interact. energy: -1.994 local terms energy: -235.391496 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -67.162 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -703.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.599759 (E_RNA) where: Base-Base interactions energy: -488.866 where: short stacking energy: -213.909 Base-Backbone interact. energy: -2.042 local terms energy: -212.691518 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -65.570 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -663.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.488345 (E_RNA) where: Base-Base interactions energy: -447.382 where: short stacking energy: -196.543 Base-Backbone interact. energy: 0.328 local terms energy: -216.434057 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -57.687 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -581.008834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008834 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.863 local terms energy: -182.893307 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -558.313367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313367 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -175.479 Base-Backbone interact. energy: -1.005 local terms energy: -191.314255 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -38.327 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -446.899400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.899400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899400 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -126.575 Base-Backbone interact. energy: -2.762 local terms energy: -178.416874 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -30.007 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -425.061287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.061287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.061287 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -108.815 Base-Backbone interact. energy: 0.197 local terms energy: -166.918965 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -20.243 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -388.091973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091973 (E_RNA) where: Base-Base interactions energy: -241.535 where: short stacking energy: -122.262 Base-Backbone interact. energy: 3.907 local terms energy: -150.464237 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -22.559 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -202.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.062011 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -57.790 Base-Backbone interact. energy: -0.380 local terms energy: -137.231289 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.922 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -224.535417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.535417 (E_RNA) where: Base-Base interactions energy: -109.162 where: short stacking energy: -50.771 Base-Backbone interact. energy: 2.484 local terms energy: -117.857291 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -705.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.605364 (E_RNA) where: Base-Base interactions energy: -474.001 where: short stacking energy: -235.967 Base-Backbone interact. energy: -1.217 local terms energy: -230.387875 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -69.543 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -702.357421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.357421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.357421 (E_RNA) where: Base-Base interactions energy: -482.738 where: short stacking energy: -208.857 Base-Backbone interact. energy: -2.335 local terms energy: -217.284143 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -62.838 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -662.364606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.364606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.364606 (E_RNA) where: Base-Base interactions energy: -464.225 where: short stacking energy: -207.728 Base-Backbone interact. energy: 1.729 local terms energy: -199.868606 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -62.774 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -600.509420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509420 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -182.319 Base-Backbone interact. energy: -0.170 local terms energy: -196.655401 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -52.010 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -542.651903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651903 (E_RNA) where: Base-Base interactions energy: -353.463 where: short stacking energy: -167.624 Base-Backbone interact. energy: 1.062 local terms energy: -190.250490 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -449.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605650 (E_RNA) where: Base-Base interactions energy: -272.338 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.425 local terms energy: -176.842378 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.008 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -397.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.657467 (E_RNA) where: Base-Base interactions energy: -259.977 where: short stacking energy: -111.686 Base-Backbone interact. energy: 3.164 local terms energy: -140.844281 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -22.198 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -389.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.374650 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.446 local terms energy: -157.237262 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -26.282 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -231.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389917 (E_RNA) where: Base-Base interactions energy: -113.473 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.333 local terms energy: -117.583653 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: 3.639 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -251.702915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.702915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.702915 (E_RNA) where: Base-Base interactions energy: -109.983 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.379 local terms energy: -141.341608 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -4.213 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -705.615970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.615970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.615970 (E_RNA) where: Base-Base interactions energy: -473.945 where: short stacking energy: -197.626 Base-Backbone interact. energy: -1.807 local terms energy: -229.863930 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -64.726 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -676.434808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.434808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.434808 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -214.621 Base-Backbone interact. energy: -0.958 local terms energy: -223.933018 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -655.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.333952 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -202.386 Base-Backbone interact. energy: -0.494 local terms energy: -194.826270 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -52.746 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -615.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.188093 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -184.978 Base-Backbone interact. energy: -1.181 local terms energy: -206.431445 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -56.863 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -541.467251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467251 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.351 local terms energy: -184.203045 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -42.833 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -421.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.819661 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.775 local terms energy: -169.000513 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.736 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -420.178421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.178421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.178421 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.783 local terms energy: -175.736565 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -38.705 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -404.226757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.226757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.226757 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -123.178 Base-Backbone interact. energy: 0.432 local terms energy: -149.141249 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -33.451 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -257.628434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628434 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -69.345 Base-Backbone interact. energy: -1.332 local terms energy: -131.275199 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -3.724 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -270.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.017610 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -86.496 Base-Backbone interact. energy: 1.405 local terms energy: -134.071818 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -11.204 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -698.627703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.627703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.627703 (E_RNA) where: Base-Base interactions energy: -473.684 where: short stacking energy: -187.799 Base-Backbone interact. energy: -2.448 local terms energy: -222.495941 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -58.427 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -691.162972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.162972 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -232.056 Base-Backbone interact. energy: 2.378 local terms energy: -221.083822 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -647.380722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.380722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.380722 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -199.415 Base-Backbone interact. energy: -0.281 local terms energy: -223.405707 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -60.659 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -580.501128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501128 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -175.866 Base-Backbone interact. energy: 1.325 local terms energy: -192.446530 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -555.860407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860407 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -178.332 Base-Backbone interact. energy: 0.812 local terms energy: -193.351712 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -469.672345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.672345 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -148.547 Base-Backbone interact. energy: -1.563 local terms energy: -167.634305 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -409.008293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.008293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.008293 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -117.702 Base-Backbone interact. energy: 1.974 local terms energy: -148.593175 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.001 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: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -383.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.580487 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -105.253 Base-Backbone interact. energy: -1.918 local terms energy: -128.192918 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -10.009 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -259.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.054871 (E_RNA) where: Base-Base interactions energy: -128.786 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.284 local terms energy: -129.985663 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -14.454 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -235.493290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.493290 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -52.692 Base-Backbone interact. energy: 0.369 local terms energy: -123.554614 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: 3.129 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -698.397679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.397679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.397679 (E_RNA) where: Base-Base interactions energy: -491.932 where: short stacking energy: -210.619 Base-Backbone interact. energy: -1.758 local terms energy: -204.706761 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -62.487 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -675.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.952356 (E_RNA) where: Base-Base interactions energy: -453.387 where: short stacking energy: -224.489 Base-Backbone interact. energy: 0.040 local terms energy: -222.604890 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -67.843 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -658.719176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.719176 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -203.463 Base-Backbone interact. energy: -1.071 local terms energy: -208.267694 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -62.612 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.528606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528606 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.159 local terms energy: -209.066456 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -60.194 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -518.211591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211591 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.167 local terms energy: -189.211942 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -46.215 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.256081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.256081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256081 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -158.647 Base-Backbone interact. energy: 1.052 local terms energy: -180.512260 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -42.615 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -418.143445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.143445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.143445 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -121.088 Base-Backbone interact. energy: -1.152 local terms energy: -178.653396 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -29.553 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -413.734347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.734347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734347 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.293 local terms energy: -176.428407 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -29.418 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -276.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.451238 (E_RNA) where: Base-Base interactions energy: -150.951 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.776 local terms energy: -124.724232 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -3.769 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -209.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137570 (E_RNA) where: Base-Base interactions energy: -95.244 where: short stacking energy: -58.641 Base-Backbone interact. energy: 0.390 local terms energy: -114.283291 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -701.459524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.459524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.459524 (E_RNA) where: Base-Base interactions energy: -486.031 where: short stacking energy: -201.030 Base-Backbone interact. energy: -0.697 local terms energy: -214.731912 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -57.245 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -660.793485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.793485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.793485 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -217.204 Base-Backbone interact. energy: -1.163 local terms energy: -216.693580 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -655.469408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.469408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.469408 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -209.371 Base-Backbone interact. energy: -1.622 local terms energy: -213.363711 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.673916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673916 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.272 local terms energy: -198.726814 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -531.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716533 (E_RNA) where: Base-Base interactions energy: -341.603 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.771 local terms energy: -189.342897 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -43.384 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -532.517371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.517371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517371 (E_RNA) where: Base-Base interactions energy: -349.715 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.848 local terms energy: -181.954728 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -42.856 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -425.104594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.104594 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.399 local terms energy: -178.957262 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -380.423395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.423395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.423395 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -97.729 Base-Backbone interact. energy: 0.306 local terms energy: -145.801288 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -16.593 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -255.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.911098 (E_RNA) where: Base-Base interactions energy: -138.869 where: short stacking energy: -71.291 Base-Backbone interact. energy: 0.544 local terms energy: -117.585797 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -7.957 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -183.082752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.082752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.082752 (E_RNA) where: Base-Base interactions energy: -48.596 where: short stacking energy: -45.172 Base-Backbone interact. energy: -1.102 local terms energy: -133.384813 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -2.022 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -721.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.721629 (E_RNA) where: Base-Base interactions energy: -500.927 where: short stacking energy: -208.842 Base-Backbone interact. energy: -1.325 local terms energy: -219.470004 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -63.812 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -682.460289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.460289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.460289 (E_RNA) where: Base-Base interactions energy: -455.902 where: short stacking energy: -207.029 Base-Backbone interact. energy: -1.219 local terms energy: -225.340000 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -662.082122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.082122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.082122 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -198.782 Base-Backbone interact. energy: -0.099 local terms energy: -223.899761 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -60.923 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -582.009451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009451 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -172.459 Base-Backbone interact. energy: 0.631 local terms energy: -183.725918 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -44.133 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -522.282248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282248 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -152.198 Base-Backbone interact. energy: -1.474 local terms energy: -182.588052 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -519.340502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340502 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -161.865 Base-Backbone interact. energy: -1.316 local terms energy: -177.854793 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -45.884 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -443.372970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.372970 (E_RNA) where: Base-Base interactions energy: -274.226 where: short stacking energy: -141.539 Base-Backbone interact. energy: 0.120 local terms energy: -169.266650 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -40.094 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -387.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862184 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.489 local terms energy: -147.668043 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -18.666 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -247.823823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.823823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.823823 (E_RNA) where: Base-Base interactions energy: -113.204 where: short stacking energy: -55.214 Base-Backbone interact. energy: -2.429 local terms energy: -132.190901 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.652 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -203.006306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.006306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006306 (E_RNA) where: Base-Base interactions energy: -85.499 where: short stacking energy: -56.542 Base-Backbone interact. energy: -0.683 local terms energy: -116.824328 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -714.373083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.373083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.373083 (E_RNA) where: Base-Base interactions energy: -489.219 where: short stacking energy: -210.896 Base-Backbone interact. energy: -1.750 local terms energy: -223.404410 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -59.546 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -679.300281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.300281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.300281 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.909 local terms energy: -211.733180 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -60.267 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -655.855426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.855426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855426 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.356 local terms energy: -217.334358 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -600.667766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667766 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.346 local terms energy: -185.677667 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -51.455 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -528.441216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.441216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441216 (E_RNA) where: Base-Base interactions energy: -350.665 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.080 local terms energy: -177.696259 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -40.716 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -499.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.294364 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.348 local terms energy: -164.213415 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -36.690 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -409.960278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.960278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.960278 (E_RNA) where: Base-Base interactions energy: -250.932 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.422 local terms energy: -158.605910 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -23.227 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -381.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.680188 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.796 local terms energy: -149.464031 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -21.528 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -271.742331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.742331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.742331 (E_RNA) where: Base-Base interactions energy: -152.677 where: short stacking energy: -83.840 Base-Backbone interact. energy: 4.609 local terms energy: -123.675042 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.014 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -181.833899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.833899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.833899 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -53.987 Base-Backbone interact. energy: -1.103 local terms energy: -120.402145 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -721.506336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.506336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.506336 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -220.882 Base-Backbone interact. energy: -2.417 local terms energy: -220.837971 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -65.586 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: 106 Temperature: 0.950000 Total energy: -684.945211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.945211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.945211 (E_RNA) where: Base-Base interactions energy: -456.434 where: short stacking energy: -206.521 Base-Backbone interact. energy: -0.790 local terms energy: -227.722037 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -38.548 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -664.881314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.881314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.881314 (E_RNA) where: Base-Base interactions energy: -462.467 where: short stacking energy: -191.427 Base-Backbone interact. energy: -1.030 local terms energy: -201.384108 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -60.371 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.803835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803835 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -176.601 Base-Backbone interact. energy: 0.354 local terms energy: -199.976943 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -44.499 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -510.996815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.996815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.996815 (E_RNA) where: Base-Base interactions energy: -338.708 where: short stacking energy: -158.492 Base-Backbone interact. energy: 1.894 local terms energy: -174.183562 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -38.617 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -470.718333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.718333 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -141.128 Base-Backbone interact. energy: -1.169 local terms energy: -163.420056 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -28.330 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -432.521650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.521650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.521650 (E_RNA) where: Base-Base interactions energy: -279.250 where: short stacking energy: -115.428 Base-Backbone interact. energy: 1.879 local terms energy: -155.150258 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -25.417 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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -394.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729707 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.697 local terms energy: -137.914637 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -21.607 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -244.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.596135 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -67.936 Base-Backbone interact. energy: -0.931 local terms energy: -130.157667 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -3.673 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -217.486187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486187 (E_RNA) where: Base-Base interactions energy: -97.640 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.449 local terms energy: -119.396812 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.261 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -722.279132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.279132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.279132 (E_RNA) where: Base-Base interactions energy: -504.151 where: short stacking energy: -217.640 Base-Backbone interact. energy: -2.075 local terms energy: -216.054067 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -61.964 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -667.536695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.536695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.536695 (E_RNA) where: Base-Base interactions energy: -468.313 where: short stacking energy: -210.171 Base-Backbone interact. energy: -1.388 local terms energy: -197.835980 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -61.683 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -659.043553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.043553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.043553 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -202.966 Base-Backbone interact. energy: -1.769 local terms energy: -216.624277 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.809426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809426 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -188.025 Base-Backbone interact. energy: -1.122 local terms energy: -184.086673 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -52.479 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -530.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200245 (E_RNA) where: Base-Base interactions energy: -344.556 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.691 local terms energy: -184.953983 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -531.815622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.815622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815622 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.425 local terms energy: -188.655999 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -39.788 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -459.997960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997960 (E_RNA) where: Base-Base interactions energy: -288.467 where: short stacking energy: -156.107 Base-Backbone interact. energy: 0.228 local terms energy: -171.758977 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -39.481 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -404.715019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.715019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.715019 (E_RNA) where: Base-Base interactions energy: -251.680 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.624 local terms energy: -152.410665 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -23.651 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -192.856923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.856923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.856923 (E_RNA) where: Base-Base interactions energy: -57.408 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.902 local terms energy: -134.546257 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -4.569 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -197.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789278 (E_RNA) where: Base-Base interactions energy: -81.794 where: short stacking energy: -78.228 Base-Backbone interact. energy: 0.526 local terms energy: -116.521610 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -17.639 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -717.827614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.827614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.827614 (E_RNA) where: Base-Base interactions energy: -492.637 where: short stacking energy: -197.405 Base-Backbone interact. energy: -1.798 local terms energy: -223.392265 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -61.593 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -665.000202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.000202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.000202 (E_RNA) where: Base-Base interactions energy: -461.043 where: short stacking energy: -201.097 Base-Backbone interact. energy: -0.605 local terms energy: -203.352538 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -56.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -655.432459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.432459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.432459 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -215.278 Base-Backbone interact. energy: -0.806 local terms energy: -215.448233 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -593.019386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019386 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.466 local terms energy: -202.220992 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -521.570260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.570260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.570260 (E_RNA) where: Base-Base interactions energy: -349.057 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.543 local terms energy: -171.969340 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -42.666 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -485.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.137129 (E_RNA) where: Base-Base interactions energy: -332.674 where: short stacking energy: -158.112 Base-Backbone interact. energy: 1.859 local terms energy: -154.322233 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -38.025 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -446.395088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.395088 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -134.592 Base-Backbone interact. energy: -1.143 local terms energy: -178.480415 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -35.341 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -398.879466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.879466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.879466 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -116.361 Base-Backbone interact. energy: -1.997 local terms energy: -165.751421 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -29.186 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: 108 Temperature: 1.300000 Total energy: -192.597950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.597950 (E_RNA) where: Base-Base interactions energy: -63.464 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.530 local terms energy: -128.604410 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -6.290 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -177.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.267633 (E_RNA) where: Base-Base interactions energy: -57.835 where: short stacking energy: -39.985 Base-Backbone interact. energy: 3.900 local terms energy: -123.331984 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.023 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -719.319864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.319864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.319864 (E_RNA) where: Base-Base interactions energy: -492.644 where: short stacking energy: -204.041 Base-Backbone interact. energy: -1.650 local terms energy: -225.024885 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -678.176733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.176733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.176733 (E_RNA) where: Base-Base interactions energy: -450.254 where: short stacking energy: -227.121 Base-Backbone interact. energy: -0.336 local terms energy: -227.586813 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -66.759 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -650.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.072194 (E_RNA) where: Base-Base interactions energy: -460.253 where: short stacking energy: -208.144 Base-Backbone interact. energy: 3.127 local terms energy: -192.946713 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -53.712 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -579.872885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.872885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872885 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.249 local terms energy: -192.400371 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -41.413 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.960763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960763 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.444 local terms energy: -195.103750 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.189 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -515.405964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405964 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.169 local terms energy: -180.769172 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -458.727639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.727639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727639 (E_RNA) where: Base-Base interactions energy: -280.111 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.336 local terms energy: -178.280114 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -34.034 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -365.921198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.921198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921198 (E_RNA) where: Base-Base interactions energy: -233.778 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.848 local terms energy: -131.296107 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -18.131 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: 109 Temperature: 1.300000 Total energy: -201.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.322329 (E_RNA) where: Base-Base interactions energy: -75.399 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.918 local terms energy: -125.005561 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -1.323 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -176.060188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.060188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.060188 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -56.562 Base-Backbone interact. energy: 1.277 local terms energy: -116.490997 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -719.671971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.671971 (E_RNA) where: Base-Base interactions energy: -493.359 where: short stacking energy: -203.723 Base-Backbone interact. energy: -1.302 local terms energy: -225.010215 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -65.453 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -680.530223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.530223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.530223 (E_RNA) where: Base-Base interactions energy: -453.907 where: short stacking energy: -211.498 Base-Backbone interact. energy: -0.918 local terms energy: -225.704896 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -61.148 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -615.202630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.202630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.202630 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -191.876 Base-Backbone interact. energy: 0.182 local terms energy: -195.114512 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -56.560 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -633.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.603059 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -178.369 Base-Backbone interact. energy: -1.390 local terms energy: -193.293781 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -547.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494608 (E_RNA) where: Base-Base interactions energy: -349.172 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.224 local terms energy: -198.099002 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -47.632 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -530.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845241 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.668 local terms energy: -179.751204 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -470.583612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.583612 (E_RNA) where: Base-Base interactions energy: -305.430 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.912 local terms energy: -164.241574 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -32.476 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -403.374863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.374863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.374863 (E_RNA) where: Base-Base interactions energy: -246.618 where: short stacking energy: -127.220 Base-Backbone interact. energy: -1.510 local terms energy: -155.245969 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -21.807 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -204.178183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.178183 (E_RNA) where: Base-Base interactions energy: -79.745 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.044 local terms energy: -124.389291 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: 3.462 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -183.910090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910090 (E_RNA) where: Base-Base interactions energy: -66.925 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.822 local terms energy: -116.162894 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: 3.733 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -712.035388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.035388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.035388 (E_RNA) where: Base-Base interactions energy: -492.085 where: short stacking energy: -192.090 Base-Backbone interact. energy: -3.312 local terms energy: -216.638070 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -32.369 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -664.450454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.450454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.450454 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -208.324 Base-Backbone interact. energy: -1.222 local terms energy: -217.252393 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -57.673 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -607.527444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527444 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -171.465 Base-Backbone interact. energy: 0.744 local terms energy: -197.424995 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.438 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -643.203184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.203184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.203184 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -192.836 Base-Backbone interact. energy: 1.142 local terms energy: -199.621911 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -26.367 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -532.386408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.386408 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.454 local terms energy: -183.738379 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -516.384714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384714 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.027 local terms energy: -168.729985 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -497.925497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.925497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925497 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.115 local terms energy: -176.566710 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -40.279 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -390.250458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250458 (E_RNA) where: Base-Base interactions energy: -239.624 where: short stacking energy: -101.668 Base-Backbone interact. energy: -2.822 local terms energy: -147.804608 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -18.515 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -210.926525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.926525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.926525 (E_RNA) where: Base-Base interactions energy: -86.702 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.515 local terms energy: -123.710415 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: 0.834 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -175.666260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.666260 (E_RNA) where: Base-Base interactions energy: -62.595 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.029 local terms energy: -113.042502 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: 3.599 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -716.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.162731 (E_RNA) where: Base-Base interactions energy: -502.799 where: short stacking energy: -210.814 Base-Backbone interact. energy: -0.421 local terms energy: -212.942094 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -59.067 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -668.731554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.731554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.731554 (E_RNA) where: Base-Base interactions energy: -454.743 where: short stacking energy: -212.065 Base-Backbone interact. energy: -0.730 local terms energy: -213.258815 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -61.887 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -623.078211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.078211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.078211 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.577 local terms energy: -219.118344 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -38.327 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -591.726932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726932 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -183.637 Base-Backbone interact. energy: -0.200 local terms energy: -190.149828 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -45.527 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -542.190564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190564 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -163.300 Base-Backbone interact. energy: -1.126 local terms energy: -190.676078 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.352 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.363495 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -152.119 Base-Backbone interact. energy: -1.109 local terms energy: -176.336948 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -41.746 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -490.973850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973850 (E_RNA) where: Base-Base interactions energy: -326.543 where: short stacking energy: -148.695 Base-Backbone interact. energy: 1.161 local terms energy: -165.591854 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -34.468 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -402.881483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.881483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.881483 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.282 local terms energy: -154.759630 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -26.096 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -197.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882250 (E_RNA) where: Base-Base interactions energy: -77.610 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.800 local terms energy: -119.472258 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -0.900 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -208.836081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.836081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.836081 (E_RNA) where: Base-Base interactions energy: -89.443 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.541 local terms energy: -118.852484 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -728.028771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.028771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.028771 (E_RNA) where: Base-Base interactions energy: -507.312 where: short stacking energy: -213.987 Base-Backbone interact. energy: -1.473 local terms energy: -219.243867 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -63.332 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -691.645564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.645564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.645564 (E_RNA) where: Base-Base interactions energy: -467.647 where: short stacking energy: -233.791 Base-Backbone interact. energy: -1.146 local terms energy: -222.852429 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -69.450 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -640.445404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.445404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.445404 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -201.266 Base-Backbone interact. energy: -2.132 local terms energy: -208.958719 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -54.544 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.509145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509145 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -182.871 Base-Backbone interact. energy: 1.586 local terms energy: -186.935982 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.944 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -532.751427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751427 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.830 local terms energy: -199.819018 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -31.457 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.819285 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -158.707 Base-Backbone interact. energy: -1.566 local terms energy: -176.704837 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.119 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -475.821100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.821100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821100 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.283 local terms energy: -181.336553 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -375.756275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756275 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.507 local terms energy: -151.705959 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -25.840 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -194.781675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.781675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781675 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.786 local terms energy: -121.169138 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -11.155 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -179.657475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.657475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.657475 (E_RNA) where: Base-Base interactions energy: -65.082 where: short stacking energy: -40.604 Base-Backbone interact. energy: -1.046 local terms energy: -113.529423 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: 7.977 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -719.460073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.460073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.460073 (E_RNA) where: Base-Base interactions energy: -492.982 where: short stacking energy: -200.413 Base-Backbone interact. energy: 0.629 local terms energy: -227.106694 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -681.445232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.445232 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -219.071 Base-Backbone interact. energy: -2.233 local terms energy: -230.682243 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -618.768212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.768212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.768212 (E_RNA) where: Base-Base interactions energy: -412.671 where: short stacking energy: -187.316 Base-Backbone interact. energy: -0.971 local terms energy: -205.125730 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -599.054969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054969 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -175.726 Base-Backbone interact. energy: -1.465 local terms energy: -187.725752 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.758 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -526.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981023 (E_RNA) where: Base-Base interactions energy: -336.944 where: short stacking energy: -160.205 Base-Backbone interact. energy: 0.202 local terms energy: -190.239160 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -497.378983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378983 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.864 local terms energy: -177.410072 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -31.505 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -482.454471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.454471 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.444 local terms energy: -167.771738 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -36.239 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -350.897760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.897760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.897760 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -80.546 Base-Backbone interact. energy: -1.093 local terms energy: -147.024540 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -18.455 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -197.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.523655 (E_RNA) where: Base-Base interactions energy: -70.320 where: short stacking energy: -56.206 Base-Backbone interact. energy: -1.116 local terms energy: -126.087694 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -5.235 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -182.010536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.010536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.010536 (E_RNA) where: Base-Base interactions energy: -65.410 where: short stacking energy: -52.557 Base-Backbone interact. energy: 3.290 local terms energy: -119.890447 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: 1.583 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -740.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.893645 (E_RNA) where: Base-Base interactions energy: -517.803 where: short stacking energy: -214.406 Base-Backbone interact. energy: -2.245 local terms energy: -220.845058 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -677.471557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.471557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.471557 (E_RNA) where: Base-Base interactions energy: -462.699 where: short stacking energy: -225.194 Base-Backbone interact. energy: 0.614 local terms energy: -215.386512 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -67.043 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -619.052016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.052016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.052016 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -196.769 Base-Backbone interact. energy: -0.389 local terms energy: -201.934817 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -53.370 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -594.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395557 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -175.126 Base-Backbone interact. energy: 0.114 local terms energy: -198.603628 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -525.115937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115937 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -160.262 Base-Backbone interact. energy: 0.146 local terms energy: -189.109181 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -45.417 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -467.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.221890 (E_RNA) where: Base-Base interactions energy: -281.164 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.396 local terms energy: -185.661882 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -34.360 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -452.352695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.352695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.352695 (E_RNA) where: Base-Base interactions energy: -295.528 where: short stacking energy: -133.160 Base-Backbone interact. energy: 0.382 local terms energy: -157.207085 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -363.158615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158615 (E_RNA) where: Base-Base interactions energy: -229.412 where: short stacking energy: -116.000 Base-Backbone interact. energy: 5.145 local terms energy: -138.891663 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -23.414 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -184.876074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.876074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.876074 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.567 local terms energy: -135.410890 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -0.526 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -186.250199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.250199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.250199 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.310 local terms energy: -120.891920 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -3.937 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -720.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.379179 (E_RNA) where: Base-Base interactions energy: -493.231 where: short stacking energy: -201.754 Base-Backbone interact. energy: 0.838 local terms energy: -227.986328 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -61.480 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -674.345381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.345381 (E_RNA) where: Base-Base interactions energy: -453.455 where: short stacking energy: -211.822 Base-Backbone interact. energy: 0.771 local terms energy: -221.661310 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -59.753 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -623.830579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.830579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.830579 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.202 local terms energy: -204.602076 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -56.766 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -613.591726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.591726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.591726 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -188.300 Base-Backbone interact. energy: -0.507 local terms energy: -210.791793 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -516.584559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584559 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.308 local terms energy: -175.712684 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -32.336 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -462.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.174309 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.554 local terms energy: -163.327353 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -481.648539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.648539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.648539 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -140.448 Base-Backbone interact. energy: 1.084 local terms energy: -167.796365 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -32.716 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -349.642024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.642024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.642024 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -89.591 Base-Backbone interact. energy: 0.115 local terms energy: -144.152966 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -13.940 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: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -196.317605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.317605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.317605 (E_RNA) where: Base-Base interactions energy: -70.672 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.870 local terms energy: -124.775072 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -8.149 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -191.366645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366645 (E_RNA) where: Base-Base interactions energy: -71.445 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.277 local terms energy: -119.644586 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: 2.933 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -714.587693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.587693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.587693 (E_RNA) where: Base-Base interactions energy: -488.063 where: short stacking energy: -210.490 Base-Backbone interact. energy: -1.619 local terms energy: -224.906364 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -61.242 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -675.170035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.170035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.170035 (E_RNA) where: Base-Base interactions energy: -453.906 where: short stacking energy: -219.072 Base-Backbone interact. energy: -1.240 local terms energy: -220.024535 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -29.845 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -649.414722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.414722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.414722 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -189.078 Base-Backbone interact. energy: -0.601 local terms energy: -207.098635 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -582.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030576 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.469 local terms energy: -180.922852 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.641 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -517.830837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830837 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.046 local terms energy: -178.742846 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -35.539 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -498.423447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.423447 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -133.443 Base-Backbone interact. energy: 2.759 local terms energy: -178.401040 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -28.079 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -473.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.623169 (E_RNA) where: Base-Base interactions energy: -296.230 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.527 local terms energy: -176.865581 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -34.977 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -332.095971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095971 (E_RNA) where: Base-Base interactions energy: -198.689 where: short stacking energy: -105.142 Base-Backbone interact. energy: 3.395 local terms energy: -136.801197 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -17.352 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -216.500639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500639 (E_RNA) where: Base-Base interactions energy: -90.032 where: short stacking energy: -77.142 Base-Backbone interact. energy: 0.003 local terms energy: -126.471027 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -9.036 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -183.773364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.773364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.773364 (E_RNA) where: Base-Base interactions energy: -57.021 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.595 local terms energy: -126.157127 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: 8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -710.513170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.513170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.513170 (E_RNA) where: Base-Base interactions energy: -486.870 where: short stacking energy: -207.895 Base-Backbone interact. energy: 0.286 local terms energy: -223.929569 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -28.054 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -681.853916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.853916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.853916 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -227.192 Base-Backbone interact. energy: -0.625 local terms energy: -235.885662 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -67.886 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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -641.165262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.165262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.165262 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -196.399 Base-Backbone interact. energy: -1.267 local terms energy: -210.717083 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -61.181 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482478 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -187.921 Base-Backbone interact. energy: 0.091 local terms energy: -193.191751 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -53.001 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -522.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.000520 (E_RNA) where: Base-Base interactions energy: -330.047 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.553 local terms energy: -191.400322 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -494.357896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357896 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.598 local terms energy: -168.687594 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -33.660 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -429.385575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.385575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385575 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.411 local terms energy: -156.519027 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -24.369 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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -302.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.463776 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -94.834 Base-Backbone interact. energy: 1.663 local terms energy: -124.238778 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -7.344 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -236.907778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.907778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907778 (E_RNA) where: Base-Base interactions energy: -94.283 where: short stacking energy: -56.114 Base-Backbone interact. energy: -1.287 local terms energy: -141.338121 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -0.936 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -186.073484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.073484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.073484 (E_RNA) where: Base-Base interactions energy: -68.021 where: short stacking energy: -53.450 Base-Backbone interact. energy: 2.116 local terms energy: -120.167971 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -706.285064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.285064 (E_RNA) where: Base-Base interactions energy: -501.761 where: short stacking energy: -207.443 Base-Backbone interact. energy: -1.267 local terms energy: -203.256902 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -58.451 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -685.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.353429 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.251 local terms energy: -228.794015 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -70.837 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -637.828452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.828452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.828452 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -188.693 Base-Backbone interact. energy: -1.846 local terms energy: -210.782215 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -56.767 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -594.144960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144960 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.987 local terms energy: -205.230714 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -55.258 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -494.253683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253683 (E_RNA) where: Base-Base interactions energy: -316.860 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.612 local terms energy: -176.781825 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.252 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -505.853804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.853804 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -152.735 Base-Backbone interact. energy: 0.789 local terms energy: -177.719706 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -471.170991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.170991 (E_RNA) where: Base-Base interactions energy: -295.915 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.654 local terms energy: -174.601004 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -30.825 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -311.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.041870 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.148 local terms energy: -149.940098 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -9.766 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -204.711028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.711028 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -59.016 Base-Backbone interact. energy: -1.468 local terms energy: -132.390880 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.523 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -186.679083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.679083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.679083 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -44.357 Base-Backbone interact. energy: 2.165 local terms energy: -130.502444 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -2.448 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -712.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.302081 (E_RNA) where: Base-Base interactions energy: -492.867 where: short stacking energy: -203.423 Base-Backbone interact. energy: -0.868 local terms energy: -218.567199 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -680.090449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.090449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.090449 (E_RNA) where: Base-Base interactions energy: -454.144 where: short stacking energy: -224.990 Base-Backbone interact. energy: -0.339 local terms energy: -225.607661 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -624.853870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.853870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.853870 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -173.211 Base-Backbone interact. energy: -2.002 local terms energy: -207.133123 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -51.513 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -620.686169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.686169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.686169 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -193.548 Base-Backbone interact. energy: -0.774 local terms energy: -201.195123 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -53.412 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -556.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422852 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.078 local terms energy: -194.736310 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -51.282 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -493.427411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427411 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -150.648 Base-Backbone interact. energy: 1.588 local terms energy: -173.394601 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -446.881725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.881725 (E_RNA) where: Base-Base interactions energy: -289.344 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.621 local terms energy: -156.916740 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -26.390 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -301.348375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.348375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.348375 (E_RNA) where: Base-Base interactions energy: -173.397 where: short stacking energy: -90.541 Base-Backbone interact. energy: 0.596 local terms energy: -128.547185 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -9.899 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -189.339673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.339673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.339673 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -51.701 Base-Backbone interact. energy: 0.977 local terms energy: -121.428042 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: 3.357 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -201.489013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.489013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.489013 (E_RNA) where: Base-Base interactions energy: -78.751 where: short stacking energy: -67.007 Base-Backbone interact. energy: 3.678 local terms energy: -126.415886 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -12.410 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -711.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.703037 (E_RNA) where: Base-Base interactions energy: -495.674 where: short stacking energy: -220.087 Base-Backbone interact. energy: -2.613 local terms energy: -213.415983 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -645.907325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.907325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.907325 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -201.118 Base-Backbone interact. energy: -0.918 local terms energy: -214.594257 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -58.914 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -663.987411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.987411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.987411 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -214.546 Base-Backbone interact. energy: -3.106 local terms energy: -227.335693 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -65.273 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -610.890192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.890192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890192 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -199.360 Base-Backbone interact. energy: -0.745 local terms energy: -188.567231 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -53.848 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -530.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663229 (E_RNA) where: Base-Base interactions energy: -344.125 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.046 local terms energy: -186.491269 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -30.663 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -492.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.183773 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.259 local terms energy: -183.451401 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -45.206 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -476.449846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449846 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -133.041 Base-Backbone interact. energy: 2.409 local terms energy: -156.954668 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -17.707 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -262.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.264690 (E_RNA) where: Base-Base interactions energy: -134.218 where: short stacking energy: -84.010 Base-Backbone interact. energy: 0.974 local terms energy: -129.020463 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -8.397 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -194.558784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.558784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.558784 (E_RNA) where: Base-Base interactions energy: -74.438 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.477 local terms energy: -119.643734 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: 10.328 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -172.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.946790 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.683 local terms energy: -126.546640 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: 1.785 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -715.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.829596 (E_RNA) where: Base-Base interactions energy: -483.072 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.943 local terms energy: -231.814249 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -60.624 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -636.555071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.555071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555071 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -182.664 Base-Backbone interact. energy: -1.122 local terms energy: -209.271842 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -57.936 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -675.870425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.870425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.870425 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -223.387 Base-Backbone interact. energy: -1.590 local terms energy: -222.853531 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -66.473 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -593.378958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.378958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378958 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.433 local terms energy: -189.973558 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -47.954 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -522.047151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047151 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -163.320 Base-Backbone interact. energy: 0.407 local terms energy: -189.215587 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -39.743 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -516.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.615395 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -147.253 Base-Backbone interact. energy: 0.959 local terms energy: -188.956626 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -42.395 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -477.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360073 (E_RNA) where: Base-Base interactions energy: -304.286 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.435 local terms energy: -172.638594 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -36.091 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -263.388559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.388559 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -67.384 Base-Backbone interact. energy: -1.176 local terms energy: -117.405593 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: 3.442 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -228.386234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.386234 (E_RNA) where: Base-Base interactions energy: -97.024 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.756 local terms energy: -130.605686 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -7.224 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -209.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.678133 (E_RNA) where: Base-Base interactions energy: -80.513 where: short stacking energy: -51.938 Base-Backbone interact. energy: 1.273 local terms energy: -130.437490 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -5.724 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: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -717.671760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.671760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.671760 (E_RNA) where: Base-Base interactions energy: -490.038 where: short stacking energy: -220.015 Base-Backbone interact. energy: -0.626 local terms energy: -227.007334 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -66.451 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -686.654475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.654475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.654475 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -211.931 Base-Backbone interact. energy: -1.325 local terms energy: -217.166193 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -63.068 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -646.004996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.004996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.004996 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.771 local terms energy: -219.642825 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -59.237 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -587.884793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884793 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.399 local terms energy: -200.467089 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -45.166 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -506.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632932 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -157.830 Base-Backbone interact. energy: -1.528 local terms energy: -185.223154 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -518.181013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.181013 (E_RNA) where: Base-Base interactions energy: -321.120 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.263 local terms energy: -196.797786 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.837 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -475.100300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100300 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.470 local terms energy: -169.723907 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -34.989 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -262.845849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.845849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.845849 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -80.887 Base-Backbone interact. energy: 1.357 local terms energy: -121.885370 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -10.684 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -239.918176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.918176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.918176 (E_RNA) where: Base-Base interactions energy: -109.575 where: short stacking energy: -84.277 Base-Backbone interact. energy: 0.188 local terms energy: -130.531064 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -5.548 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -203.174115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.174115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.174115 (E_RNA) where: Base-Base interactions energy: -87.399 where: short stacking energy: -56.976 Base-Backbone interact. energy: -0.993 local terms energy: -114.782182 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: 1.774 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: 124 Temperature: 0.900000 Total energy: -705.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.629840 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -226.318 Base-Backbone interact. energy: -1.917 local terms energy: -229.668033 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -64.115 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -697.346155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.346155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.346155 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -206.830 Base-Backbone interact. energy: -1.375 local terms energy: -211.447636 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -55.094 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -645.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.218054 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -185.413 Base-Backbone interact. energy: -1.417 local terms energy: -206.177836 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -601.341173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341173 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -178.167 Base-Backbone interact. energy: -0.022 local terms energy: -197.988520 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -54.542 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -535.540458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.540458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540458 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.095 local terms energy: -190.104093 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.483 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -503.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720734 (E_RNA) where: Base-Base interactions energy: -325.474 where: short stacking energy: -158.802 Base-Backbone interact. energy: -1.114 local terms energy: -177.132918 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -481.382607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382607 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -148.578 Base-Backbone interact. energy: -1.643 local terms energy: -165.078729 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -32.475 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -245.816333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.816333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.816333 (E_RNA) where: Base-Base interactions energy: -120.609 where: short stacking energy: -73.445 Base-Backbone interact. energy: -1.539 local terms energy: -123.668227 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -5.405 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -233.119211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.119211 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -77.681 Base-Backbone interact. energy: 1.906 local terms energy: -128.847957 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -3.750 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -191.243220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.243220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.243220 (E_RNA) where: Base-Base interactions energy: -86.921 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.226 local terms energy: -104.096567 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -10.028 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: 125 Temperature: 0.900000 Total energy: -704.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.271518 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -219.449 Base-Backbone interact. energy: -1.447 local terms energy: -227.469543 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -64.857 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -706.095054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.095054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.095054 (E_RNA) where: Base-Base interactions energy: -481.851 where: short stacking energy: -205.840 Base-Backbone interact. energy: -0.877 local terms energy: -223.367161 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -639.924123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.924123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.924123 (E_RNA) where: Base-Base interactions energy: -439.944 where: short stacking energy: -194.518 Base-Backbone interact. energy: -0.803 local terms energy: -199.176489 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -57.401 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -624.474307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.474307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.474307 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.282 local terms energy: -202.742883 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -54.514 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -535.462392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.462392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462392 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.525 local terms energy: -183.682899 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -36.599 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -497.847397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.847397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.847397 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.848 local terms energy: -155.270914 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -477.910332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.910332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.910332 (E_RNA) where: Base-Base interactions energy: -311.583 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.582 local terms energy: -165.744935 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -258.058096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.058096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.058096 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -70.674 Base-Backbone interact. energy: 0.120 local terms energy: -132.137882 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -3.759 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -250.098428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.098428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.098428 (E_RNA) where: Base-Base interactions energy: -121.257 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.883 local terms energy: -127.958357 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: 4.625 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -195.295750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.295750 (E_RNA) where: Base-Base interactions energy: -79.345 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.690 local terms energy: -115.260087 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -1.728 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -698.227872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.227872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.227872 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -233.850 Base-Backbone interact. energy: -1.973 local terms energy: -228.020194 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -710.750278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.750278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.750278 (E_RNA) where: Base-Base interactions energy: -485.533 where: short stacking energy: -207.699 Base-Backbone interact. energy: -1.372 local terms energy: -223.845373 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -64.522 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -612.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878036 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -201.864 Base-Backbone interact. energy: -0.021 local terms energy: -192.972455 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -55.607 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -634.873635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.873635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.873635 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -182.809 Base-Backbone interact. energy: -1.094 local terms energy: -191.480228 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -531.471945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471945 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.333 local terms energy: -176.187929 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -31.186 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -504.263977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263977 (E_RNA) where: Base-Base interactions energy: -327.848 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.659 local terms energy: -175.756333 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -33.943 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -460.390579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.390579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.390579 (E_RNA) where: Base-Base interactions energy: -294.811 where: short stacking energy: -135.334 Base-Backbone interact. energy: 1.273 local terms energy: -166.852304 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -254.300268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.300268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.300268 (E_RNA) where: Base-Base interactions energy: -111.262 where: short stacking energy: -81.447 Base-Backbone interact. energy: -1.157 local terms energy: -141.881252 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -13.547 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -278.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.344031 (E_RNA) where: Base-Base interactions energy: -149.397 where: short stacking energy: -85.176 Base-Backbone interact. energy: -0.495 local terms energy: -128.452156 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -15.465 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -171.127778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.127778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127778 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.362 local terms energy: -107.010956 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -707.593264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.593264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.593264 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -224.928 Base-Backbone interact. energy: -0.412 local terms energy: -235.628150 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -62.801 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -699.902200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.902200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.902200 (E_RNA) where: Base-Base interactions energy: -489.849 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.748 local terms energy: -209.304747 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -60.076 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -631.605004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.605004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.605004 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -200.904 Base-Backbone interact. energy: -0.191 local terms energy: -199.657149 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.476 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: 127 Temperature: 1.050000 Total energy: -627.136797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136797 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -186.705 Base-Backbone interact. energy: -0.152 local terms energy: -194.681886 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -30.353 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -536.505092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505092 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.319 local terms energy: -173.566211 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -40.691 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -474.786067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.786067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786067 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.570 local terms energy: -176.498555 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -395.389263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.389263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389263 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.447 local terms energy: -155.422186 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -16.367 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: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -266.074400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.074400 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -74.227 Base-Backbone interact. energy: 0.612 local terms energy: -134.160858 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.064 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -253.136709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.136709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.136709 (E_RNA) where: Base-Base interactions energy: -120.055 where: short stacking energy: -80.360 Base-Backbone interact. energy: 0.646 local terms energy: -133.727854 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -6.890 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -188.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.131017 (E_RNA) where: Base-Base interactions energy: -80.445 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.278 local terms energy: -107.407139 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 1.919 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -710.071914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.071914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.071914 (E_RNA) where: Base-Base interactions energy: -496.349 where: short stacking energy: -212.226 Base-Backbone interact. energy: -1.727 local terms energy: -211.996628 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -60.647 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -681.137625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.137625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.137625 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -215.317 Base-Backbone interact. energy: -1.308 local terms energy: -231.044172 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -57.712 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -647.098045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.098045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.098045 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -191.396 Base-Backbone interact. energy: -2.203 local terms energy: -208.398744 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -54.329 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -604.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829486 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.781 local terms energy: -197.418285 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -55.802 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -562.500968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500968 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -177.588 Base-Backbone interact. energy: -1.511 local terms energy: -182.640109 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -484.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.199689 (E_RNA) where: Base-Base interactions energy: -303.653 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.374 local terms energy: -180.172883 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -37.587 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -399.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.028372 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.608 local terms energy: -154.617883 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -25.694 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -294.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587431 (E_RNA) where: Base-Base interactions energy: -148.580 where: short stacking energy: -87.068 Base-Backbone interact. energy: -2.289 local terms energy: -143.719149 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -203.983351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.983351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.983351 (E_RNA) where: Base-Base interactions energy: -89.350 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.591 local terms energy: -114.042428 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 3.150 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -212.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.397452 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -78.418 Base-Backbone interact. energy: 1.435 local terms energy: -103.783694 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -720.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.084008 (E_RNA) where: Base-Base interactions energy: -500.544 where: short stacking energy: -202.648 Base-Backbone interact. energy: 0.472 local terms energy: -220.011813 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -61.339 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -678.951982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.951982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.951982 (E_RNA) where: Base-Base interactions energy: -462.792 where: short stacking energy: -229.342 Base-Backbone interact. energy: -0.943 local terms energy: -215.216392 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -63.885 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -650.975024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.975024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.975024 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -210.089 Base-Backbone interact. energy: 0.191 local terms energy: -199.662127 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -64.106 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -634.811700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.811700 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -200.177 Base-Backbone interact. energy: 0.252 local terms energy: -206.898789 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -57.202 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -553.395553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395553 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.456 local terms energy: -193.789878 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -45.462 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -491.846629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.846629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846629 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.834 local terms energy: -174.816238 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.798 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -403.214651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.214651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.214651 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.092 local terms energy: -170.620166 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -24.913 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -291.826214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.826214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826214 (E_RNA) where: Base-Base interactions energy: -152.248 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.485 local terms energy: -139.093675 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -7.533 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -214.374967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.374967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.374967 (E_RNA) where: Base-Base interactions energy: -85.503 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.671 local terms energy: -128.200520 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -11.598 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -182.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.564969 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.219 local terms energy: -101.461346 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: 3.286 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -719.364053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.364053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.364053 (E_RNA) where: Base-Base interactions energy: -497.374 where: short stacking energy: -205.738 Base-Backbone interact. energy: -1.810 local terms energy: -220.180602 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -62.444 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -677.737894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.737894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.737894 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -219.053 Base-Backbone interact. energy: -0.731 local terms energy: -230.662857 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -65.087 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -629.015406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.015406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.015406 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -200.827 Base-Backbone interact. energy: -1.069 local terms energy: -194.670019 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -51.045 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -644.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.387514 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -195.510 Base-Backbone interact. energy: -1.718 local terms energy: -210.282454 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -579.796690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796690 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -178.481 Base-Backbone interact. energy: -0.758 local terms energy: -187.097382 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.995 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.733694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.733694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.733694 (E_RNA) where: Base-Base interactions energy: -324.787 where: short stacking energy: -145.315 Base-Backbone interact. energy: -1.361 local terms energy: -184.586206 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -410.578213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.578213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.578213 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.544 local terms energy: -144.048442 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -286.884538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.884538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.884538 (E_RNA) where: Base-Base interactions energy: -139.983 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.922 local terms energy: -145.979986 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -10.467 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -247.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.766043 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -76.420 Base-Backbone interact. energy: 0.910 local terms energy: -130.859891 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -4.720 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -191.581738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.581738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.581738 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -49.980 Base-Backbone interact. energy: 0.165 local terms energy: -126.241119 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -712.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.368981 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -202.451 Base-Backbone interact. energy: -1.399 local terms energy: -230.355625 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -66.242 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -676.876119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.876119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.876119 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -223.660 Base-Backbone interact. energy: -0.125 local terms energy: -218.457623 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -59.839 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -624.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.214187 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -198.695 Base-Backbone interact. energy: -0.434 local terms energy: -197.622365 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -57.019 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -635.367516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.367516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.367516 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -195.353 Base-Backbone interact. energy: 0.144 local terms energy: -204.472742 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -56.205 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -615.559798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.559798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559798 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -192.333 Base-Backbone interact. energy: -0.509 local terms energy: -206.650950 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -62.811 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -505.748203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.748203 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.411 local terms energy: -156.960334 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -33.403 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -399.208410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.208410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.208410 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -105.619 Base-Backbone interact. energy: 2.188 local terms energy: -149.712968 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -19.351 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -274.948093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948093 (E_RNA) where: Base-Base interactions energy: -128.329 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.831 local terms energy: -145.787768 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -13.992 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: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -232.908899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.908899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908899 (E_RNA) where: Base-Base interactions energy: -97.540 where: short stacking energy: -72.737 Base-Backbone interact. energy: 0.297 local terms energy: -135.665819 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -4.301 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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -182.182815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.182815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.182815 (E_RNA) where: Base-Base interactions energy: -67.124 where: short stacking energy: -57.153 Base-Backbone interact. energy: 3.686 local terms energy: -118.744730 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 3.573 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -717.830736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.830736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.830736 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.244 local terms energy: -212.404282 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -62.495 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: 132 Temperature: 0.950000 Total energy: -658.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.024525 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -218.201 Base-Backbone interact. energy: -1.124 local terms energy: -211.569058 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -58.664 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -638.066268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.066268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066268 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.210 local terms energy: -215.505900 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -27.979 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -637.756477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.756477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.756477 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -185.294 Base-Backbone interact. energy: -0.518 local terms energy: -213.671956 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -54.355 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -608.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901050 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -184.262 Base-Backbone interact. energy: 0.241 local terms energy: -214.464267 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -63.933 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -481.102554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102554 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.743 local terms energy: -175.714577 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -422.052397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.052397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.052397 (E_RNA) where: Base-Base interactions energy: -253.343 where: short stacking energy: -132.915 Base-Backbone interact. energy: -2.622 local terms energy: -166.087304 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -290.268346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.268346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.268346 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.428 local terms energy: -121.048464 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -184.739376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.739376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.739376 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -53.382 Base-Backbone interact. energy: 0.120 local terms energy: -119.495938 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -12.680 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -170.910811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.910811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.910811 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -53.313 Base-Backbone interact. energy: 1.298 local terms energy: -117.306198 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -0.936 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -718.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074504 (E_RNA) where: Base-Base interactions energy: -496.951 where: short stacking energy: -200.114 Base-Backbone interact. energy: -1.571 local terms energy: -219.552306 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -61.964 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -681.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.384655 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -216.358 Base-Backbone interact. energy: -0.396 local terms energy: -231.437529 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -61.379 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -646.823112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.823112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.823112 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -196.392 Base-Backbone interact. energy: -1.417 local terms energy: -221.059668 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -61.508 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -633.063570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.063570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.063570 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -184.143 Base-Backbone interact. energy: 2.146 local terms energy: -198.779596 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -48.431 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: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -571.334626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334626 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -166.536 Base-Backbone interact. energy: -1.209 local terms energy: -198.242501 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.881 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -446.047968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047968 (E_RNA) where: Base-Base interactions energy: -278.591 where: short stacking energy: -121.347 Base-Backbone interact. energy: -2.725 local terms energy: -164.731688 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -433.844084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.844084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.844084 (E_RNA) where: Base-Base interactions energy: -254.962 where: short stacking energy: -131.860 Base-Backbone interact. energy: 0.133 local terms energy: -179.015120 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -268.263250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.263250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.263250 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -81.975 Base-Backbone interact. energy: 0.809 local terms energy: -133.085786 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -11.828 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: 133 Temperature: 1.300000 Total energy: -201.305503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.305503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.305503 (E_RNA) where: Base-Base interactions energy: -50.527 where: short stacking energy: -37.870 Base-Backbone interact. energy: 3.302 local terms energy: -154.079630 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -26.700 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -179.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.687815 (E_RNA) where: Base-Base interactions energy: -71.423 where: short stacking energy: -57.513 Base-Backbone interact. energy: 6.600 local terms energy: -114.864518 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: 7.367 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -712.059524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.059524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.059524 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -204.669 Base-Backbone interact. energy: -0.289 local terms energy: -220.396407 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -689.363990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.363990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.363990 (E_RNA) where: Base-Base interactions energy: -467.881 where: short stacking energy: -221.278 Base-Backbone interact. energy: -0.321 local terms energy: -221.161961 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -62.144 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -651.990756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.990756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.990756 (E_RNA) where: Base-Base interactions energy: -450.438 where: short stacking energy: -199.277 Base-Backbone interact. energy: -0.499 local terms energy: -201.053338 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -51.781 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: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -597.269054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269054 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.721 local terms energy: -197.925218 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -36.512 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -595.573099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573099 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.816 local terms energy: -203.751973 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -53.902 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -475.900052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900052 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -153.058 Base-Backbone interact. energy: -1.533 local terms energy: -174.894505 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -40.283 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -388.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.651042 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -123.872 Base-Backbone interact. energy: 0.615 local terms energy: -135.264373 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -12.528 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -272.470775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.470775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.470775 (E_RNA) where: Base-Base interactions energy: -134.106 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.636 local terms energy: -137.728620 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -9.966 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -200.687707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.687707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.687707 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -60.737 Base-Backbone interact. energy: 0.273 local terms energy: -125.018753 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.585 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -206.796522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.796522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.796522 (E_RNA) where: Base-Base interactions energy: -103.864 where: short stacking energy: -56.671 Base-Backbone interact. energy: -1.727 local terms energy: -101.205640 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: 10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -721.519084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.519084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.519084 (E_RNA) where: Base-Base interactions energy: -502.553 where: short stacking energy: -203.136 Base-Backbone interact. energy: -0.234 local terms energy: -218.731594 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -60.334 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -688.430208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.430208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.430208 (E_RNA) where: Base-Base interactions energy: -462.687 where: short stacking energy: -211.365 Base-Backbone interact. energy: -1.365 local terms energy: -224.378815 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -62.124 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -659.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.654304 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -201.812 Base-Backbone interact. energy: -1.297 local terms energy: -210.148408 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -59.536 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -598.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674266 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.192 local terms energy: -194.351512 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.717 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -574.265177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265177 (E_RNA) where: Base-Base interactions energy: -369.798 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.943 local terms energy: -203.524242 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -53.273 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -447.227656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.227656 (E_RNA) where: Base-Base interactions energy: -288.478 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.844 local terms energy: -157.905788 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.957 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -415.158019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158019 (E_RNA) where: Base-Base interactions energy: -258.066 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.535 local terms energy: -156.557794 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -35.393 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -312.745552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745552 (E_RNA) where: Base-Base interactions energy: -164.222 where: short stacking energy: -104.348 Base-Backbone interact. energy: 0.727 local terms energy: -149.250188 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -13.606 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -186.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.000726 (E_RNA) where: Base-Base interactions energy: -70.644 where: short stacking energy: -53.210 Base-Backbone interact. energy: -0.481 local terms energy: -114.876136 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: 7.798 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -201.264619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.264619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.264619 (E_RNA) where: Base-Base interactions energy: -92.108 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.410 local terms energy: -108.746556 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -708.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.503661 (E_RNA) where: Base-Base interactions energy: -502.379 where: short stacking energy: -211.641 Base-Backbone interact. energy: -1.160 local terms energy: -204.964597 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -694.996829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.996829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.996829 (E_RNA) where: Base-Base interactions energy: -462.437 where: short stacking energy: -217.141 Base-Backbone interact. energy: -1.782 local terms energy: -230.777478 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -647.127922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.127922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.127922 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -189.317 Base-Backbone interact. energy: -1.043 local terms energy: -201.299025 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -57.898 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -610.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838946 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -184.854 Base-Backbone interact. energy: -1.590 local terms energy: -198.370824 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -25.491 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -568.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784149 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -169.063 Base-Backbone interact. energy: -1.094 local terms energy: -197.687419 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.927 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -443.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.888290 (E_RNA) where: Base-Base interactions energy: -291.634 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.885 local terms energy: -151.369299 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -23.987 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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -414.493089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.493089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.493089 (E_RNA) where: Base-Base interactions energy: -248.081 where: short stacking energy: -128.083 Base-Backbone interact. energy: 0.155 local terms energy: -166.567032 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.151 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -299.927998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927998 (E_RNA) where: Base-Base interactions energy: -169.510 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.005 local terms energy: -130.413070 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: 1.613 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -212.631112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.631112 (E_RNA) where: Base-Base interactions energy: -90.170 where: short stacking energy: -62.243 Base-Backbone interact. energy: 0.236 local terms energy: -122.697347 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.776 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -221.942062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.942062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.942062 (E_RNA) where: Base-Base interactions energy: -97.559 where: short stacking energy: -69.775 Base-Backbone interact. energy: 1.786 local terms energy: -126.169334 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -3.500 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -719.636834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.636834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.636834 (E_RNA) where: Base-Base interactions energy: -504.873 where: short stacking energy: -223.272 Base-Backbone interact. energy: -0.363 local terms energy: -214.400149 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -686.386111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.386111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.386111 (E_RNA) where: Base-Base interactions energy: -466.093 where: short stacking energy: -226.177 Base-Backbone interact. energy: -0.780 local terms energy: -219.513332 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -64.396 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -663.575934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.575934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.575934 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -176.526 Base-Backbone interact. energy: -1.813 local terms energy: -210.572983 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -55.906 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -621.528491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.528491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.528491 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -190.571 Base-Backbone interact. energy: -1.072 local terms energy: -211.141355 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.984 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -576.987194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987194 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.645 local terms energy: -191.371634 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.279 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -446.306976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.306976 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -153.515 Base-Backbone interact. energy: 0.891 local terms energy: -171.308486 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -34.770 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -426.114465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.114465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.114465 (E_RNA) where: Base-Base interactions energy: -289.189 where: short stacking energy: -134.575 Base-Backbone interact. energy: 2.641 local terms energy: -139.565506 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -22.637 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -298.108559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.108559 (E_RNA) where: Base-Base interactions energy: -158.453 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.395 local terms energy: -139.260853 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -9.231 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -194.210030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.210030 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -66.498 Base-Backbone interact. energy: 1.247 local terms energy: -111.846887 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: 0.119 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -234.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228261 (E_RNA) where: Base-Base interactions energy: -113.412 where: short stacking energy: -58.344 Base-Backbone interact. energy: 0.450 local terms energy: -121.265889 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: 2.266 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -716.278008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.278008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.278008 (E_RNA) where: Base-Base interactions energy: -484.019 where: short stacking energy: -224.688 Base-Backbone interact. energy: -2.078 local terms energy: -230.180766 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -707.694317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.694317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.694317 (E_RNA) where: Base-Base interactions energy: -500.737 where: short stacking energy: -207.858 Base-Backbone interact. energy: -0.464 local terms energy: -206.492952 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -57.371 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -615.261374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.261374 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -181.679 Base-Backbone interact. energy: -0.539 local terms energy: -206.301673 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -636.340578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.340578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.340578 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -179.151 Base-Backbone interact. energy: -1.377 local terms energy: -203.840447 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -600.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279590 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -187.252 Base-Backbone interact. energy: -0.973 local terms energy: -186.986847 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -48.929 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -438.493859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.493859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.493859 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.229 local terms energy: -164.471728 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -31.058 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -383.788719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.788719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.788719 (E_RNA) where: Base-Base interactions energy: -246.024 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.874 local terms energy: -136.890348 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -313.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973988 (E_RNA) where: Base-Base interactions energy: -173.788 where: short stacking energy: -88.165 Base-Backbone interact. energy: 2.199 local terms energy: -142.384438 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -14.966 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -268.312639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.312639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.312639 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.318 local terms energy: -132.296887 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -6.627 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -181.336957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.336957 (E_RNA) where: Base-Base interactions energy: -65.479 where: short stacking energy: -49.107 Base-Backbone interact. energy: -1.465 local terms energy: -114.392762 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.020 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -704.536776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.536776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.536776 (E_RNA) where: Base-Base interactions energy: -486.069 where: short stacking energy: -234.282 Base-Backbone interact. energy: 0.794 local terms energy: -219.261400 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -699.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.633061 (E_RNA) where: Base-Base interactions energy: -482.488 where: short stacking energy: -201.311 Base-Backbone interact. energy: -0.325 local terms energy: -216.820395 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -638.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615126 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -196.886 Base-Backbone interact. energy: -0.249 local terms energy: -212.030658 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -27.682 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -612.197801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197801 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -185.568 Base-Backbone interact. energy: -0.356 local terms energy: -210.509822 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -53.882 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -611.475640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.475640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.475640 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -181.367 Base-Backbone interact. energy: 0.908 local terms energy: -194.663806 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -58.490 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -445.976619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.976619 (E_RNA) where: Base-Base interactions energy: -273.610 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.485 local terms energy: -171.882077 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.372 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -386.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.641654 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -85.274 Base-Backbone interact. energy: 2.302 local terms energy: -151.886875 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -17.195 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -271.365380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.365380 (E_RNA) where: Base-Base interactions energy: -142.983 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.403 local terms energy: -127.979215 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -10.302 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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -294.890947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.890947 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.884 local terms energy: -116.903103 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.412 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -176.428686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.428686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.428686 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -56.814 Base-Backbone interact. energy: -0.344 local terms energy: -118.737378 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -5.315 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: 140 Temperature: 0.900000 Total energy: -707.128604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.128604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.128604 (E_RNA) where: Base-Base interactions energy: -479.813 where: short stacking energy: -233.192 Base-Backbone interact. energy: -1.557 local terms energy: -225.758019 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -65.508 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -708.216117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.216117 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -202.500 Base-Backbone interact. energy: 2.873 local terms energy: -212.114354 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -64.344 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -634.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365929 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.160 local terms energy: -215.752316 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -60.115 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -590.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634337 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -174.709 Base-Backbone interact. energy: 0.278 local terms energy: -202.561390 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -48.641 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -643.538444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.538444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.538444 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -200.983 Base-Backbone interact. energy: -0.393 local terms energy: -216.279827 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -434.737862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.737862 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -128.463 Base-Backbone interact. energy: 0.272 local terms energy: -181.756370 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -401.536340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.536340 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -120.878 Base-Backbone interact. energy: -1.636 local terms energy: -143.896004 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -23.037 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: 140 Temperature: 1.250000 Total energy: -252.707095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.707095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.707095 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -74.654 Base-Backbone interact. energy: 1.601 local terms energy: -124.399770 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -4.230 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -276.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914730 (E_RNA) where: Base-Base interactions energy: -148.148 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.760 local terms energy: -128.006219 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -13.239 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -177.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.899681 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -47.709 Base-Backbone interact. energy: -1.613 local terms energy: -117.896155 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 0.249 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: 141 Temperature: 0.900000 Total energy: -710.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.227399 (E_RNA) where: Base-Base interactions energy: -487.084 where: short stacking energy: -222.681 Base-Backbone interact. energy: -2.311 local terms energy: -220.832290 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -68.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -701.889432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.889432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.889432 (E_RNA) where: Base-Base interactions energy: -479.853 where: short stacking energy: -200.263 Base-Backbone interact. energy: -0.989 local terms energy: -221.048150 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -57.120 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -629.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.843022 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -186.485 Base-Backbone interact. energy: -1.515 local terms energy: -206.759321 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -53.269 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -640.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.697211 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -188.483 Base-Backbone interact. energy: -1.400 local terms energy: -206.529711 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.163 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -579.112221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.112221 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -183.931 Base-Backbone interact. energy: -0.822 local terms energy: -198.882870 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -425.285173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.285173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.285173 (E_RNA) where: Base-Base interactions energy: -259.064 where: short stacking energy: -133.327 Base-Backbone interact. energy: 0.311 local terms energy: -166.532967 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -34.191 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -410.072951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.072951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.072951 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -123.831 Base-Backbone interact. energy: -1.608 local terms energy: -145.123194 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -17.720 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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -276.077866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.077866 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -88.212 Base-Backbone interact. energy: -1.134 local terms energy: -136.970231 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -10.282 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -244.878532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.878532 (E_RNA) where: Base-Base interactions energy: -128.192 where: short stacking energy: -81.405 Base-Backbone interact. energy: -1.677 local terms energy: -115.009385 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -0.539 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: 141 Temperature: 1.350000 Total energy: -176.345614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.345614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.345614 (E_RNA) where: Base-Base interactions energy: -68.221 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.800 local terms energy: -107.324275 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -16.118 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -705.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.704680 (E_RNA) where: Base-Base interactions energy: -486.959 where: short stacking energy: -216.624 Base-Backbone interact. energy: -1.694 local terms energy: -217.051486 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -61.244 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -693.622467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.622467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622467 (E_RNA) where: Base-Base interactions energy: -490.509 where: short stacking energy: -198.109 Base-Backbone interact. energy: 0.477 local terms energy: -203.590095 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -669.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.504111 (E_RNA) where: Base-Base interactions energy: -465.377 where: short stacking energy: -208.198 Base-Backbone interact. energy: -0.461 local terms energy: -203.666532 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -56.051 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -599.375873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375873 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.200 local terms energy: -196.319434 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -555.442358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442358 (E_RNA) where: Base-Base interactions energy: -353.060 where: short stacking energy: -162.771 Base-Backbone interact. energy: 0.515 local terms energy: -202.897364 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -51.745 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -463.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.776011 (E_RNA) where: Base-Base interactions energy: -284.922 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.153 local terms energy: -178.700208 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -414.386371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.386371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.386371 (E_RNA) where: Base-Base interactions energy: -251.232 where: short stacking energy: -126.565 Base-Backbone interact. energy: 0.094 local terms energy: -163.248876 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -38.875 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -263.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.177538 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.649 local terms energy: -128.722801 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -255.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454315 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.554 local terms energy: -119.189779 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: 2.252 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -191.891773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891773 (E_RNA) where: Base-Base interactions energy: -78.298 where: short stacking energy: -57.742 Base-Backbone interact. energy: -1.735 local terms energy: -111.859365 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: 0.155 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -705.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089572 (E_RNA) where: Base-Base interactions energy: -477.059 where: short stacking energy: -223.361 Base-Backbone interact. energy: -2.054 local terms energy: -225.976620 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -712.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.577836 (E_RNA) where: Base-Base interactions energy: -488.692 where: short stacking energy: -212.913 Base-Backbone interact. energy: -0.409 local terms energy: -223.476899 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -661.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.420541 (E_RNA) where: Base-Base interactions energy: -458.605 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.071 local terms energy: -202.744580 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.761 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.649482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649482 (E_RNA) where: Base-Base interactions energy: -370.652 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.095 local terms energy: -197.902599 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -51.137 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -596.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462540 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -184.165 Base-Backbone interact. energy: 1.294 local terms energy: -189.789227 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -51.655 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -465.544791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544791 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -132.629 Base-Backbone interact. energy: 1.762 local terms energy: -173.039672 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -31.238 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -421.847006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.847006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.847006 (E_RNA) where: Base-Base interactions energy: -253.768 where: short stacking energy: -121.147 Base-Backbone interact. energy: 2.455 local terms energy: -170.533767 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -31.970 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -274.067870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.067870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067870 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.368 local terms energy: -129.980005 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -2.036 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -245.332067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.332067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.332067 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.544 local terms energy: -130.446305 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -5.195 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -179.370040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.370040 (E_RNA) where: Base-Base interactions energy: -60.687 where: short stacking energy: -57.603 Base-Backbone interact. energy: -1.007 local terms energy: -117.676082 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -20.009 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -721.662421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.662421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.662421 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -213.289 Base-Backbone interact. energy: 0.949 local terms energy: -227.194162 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -61.295 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: 144 Temperature: 0.950000 Total energy: -698.595914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.595914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.595914 (E_RNA) where: Base-Base interactions energy: -467.951 where: short stacking energy: -222.199 Base-Backbone interact. energy: -0.334 local terms energy: -230.311545 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -65.895 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -639.827428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.827428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827428 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -192.692 Base-Backbone interact. energy: 1.268 local terms energy: -203.844150 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -51.333 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.551272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551272 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.084 local terms energy: -210.793262 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -56.540 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -581.955837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955837 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.206 local terms energy: -185.225447 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -491.342847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.342847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342847 (E_RNA) where: Base-Base interactions energy: -304.002 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.704 local terms energy: -186.636678 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -34.045 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -400.262247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.262247 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.809 local terms energy: -157.900971 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -19.433 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: 144 Temperature: 1.250000 Total energy: -269.852330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852330 (E_RNA) where: Base-Base interactions energy: -129.395 where: short stacking energy: -75.294 Base-Backbone interact. energy: -1.609 local terms energy: -138.848965 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -13.286 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -236.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083002 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -79.759 Base-Backbone interact. energy: 0.275 local terms energy: -121.166767 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -14.141 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -176.656622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.656622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.656622 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -54.352 Base-Backbone interact. energy: 3.302 local terms energy: -108.052238 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: 6.414 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -715.265385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.265385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.265385 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -215.330 Base-Backbone interact. energy: -0.580 local terms energy: -216.390932 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -32.328 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -690.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.602007 (E_RNA) where: Base-Base interactions energy: -463.348 where: short stacking energy: -230.226 Base-Backbone interact. energy: 1.135 local terms energy: -228.389413 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -65.323 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -632.390539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.390539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.390539 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -188.255 Base-Backbone interact. energy: 0.655 local terms energy: -190.217869 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -54.567 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: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -614.012259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.012259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012259 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -182.682 Base-Backbone interact. energy: -0.315 local terms energy: -201.282583 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -583.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871489 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -192.919 Base-Backbone interact. energy: -0.291 local terms energy: -190.313905 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -48.799 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -508.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.226681 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -143.797 Base-Backbone interact. energy: 0.257 local terms energy: -184.040754 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -29.675 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -389.028174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028174 (E_RNA) where: Base-Base interactions energy: -228.586 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.130 local terms energy: -160.312025 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -321.300987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.300987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.300987 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.801 local terms energy: -138.712949 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -7.679 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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -211.463320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.463320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.463320 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.509 local terms energy: -125.246290 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -4.381 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -182.482208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.482208 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -56.831 Base-Backbone interact. energy: -1.952 local terms energy: -115.138446 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: 1.670 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -722.929758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.929758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.929758 (E_RNA) where: Base-Base interactions energy: -510.378 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.399 local terms energy: -212.152438 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -690.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.887322 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -207.004 Base-Backbone interact. energy: -1.447 local terms energy: -224.361407 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -61.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -653.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.186296 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -202.061 Base-Backbone interact. energy: -1.406 local terms energy: -201.784294 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -613.272423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.272423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272423 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -170.634 Base-Backbone interact. energy: 0.385 local terms energy: -186.007617 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -46.371 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -548.584734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584734 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.923 local terms energy: -180.258723 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -557.947650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947650 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -172.537 Base-Backbone interact. energy: 0.684 local terms energy: -183.269603 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.252 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -432.372989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.372989 (E_RNA) where: Base-Base interactions energy: -278.260 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.557 local terms energy: -153.556172 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -330.567632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567632 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.384 local terms energy: -143.741612 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -17.064 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -189.814591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.814591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.814591 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -56.380 Base-Backbone interact. energy: -1.642 local terms energy: -121.701135 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: 10.088 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -189.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.372944 (E_RNA) where: Base-Base interactions energy: -74.122 where: short stacking energy: -48.344 Base-Backbone interact. energy: -1.583 local terms energy: -113.667382 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 2.149 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -713.844623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.844623 (E_RNA) where: Base-Base interactions energy: -486.334 where: short stacking energy: -192.710 Base-Backbone interact. energy: -0.013 local terms energy: -227.498139 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -63.224 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -669.995889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.995889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.995889 (E_RNA) where: Base-Base interactions energy: -465.543 where: short stacking energy: -207.587 Base-Backbone interact. energy: -1.185 local terms energy: -203.267508 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -59.434 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -671.918942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.918942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.918942 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -214.340 Base-Backbone interact. energy: -0.483 local terms energy: -223.251498 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -59.135 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -618.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828706 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -180.358 Base-Backbone interact. energy: -1.364 local terms energy: -203.745887 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.785 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -528.664003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664003 (E_RNA) where: Base-Base interactions energy: -338.529 where: short stacking energy: -160.924 Base-Backbone interact. energy: -1.168 local terms energy: -188.966512 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -36.085 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -527.542026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542026 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.361 local terms energy: -166.396452 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -36.726 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -448.458955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.458955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.458955 (E_RNA) where: Base-Base interactions energy: -272.577 where: short stacking energy: -133.677 Base-Backbone interact. energy: -1.304 local terms energy: -174.578491 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -30.379 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -346.306595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.306595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.306595 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -97.833 Base-Backbone interact. energy: -1.169 local terms energy: -114.852294 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -10.807 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -223.278519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.278519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.278519 (E_RNA) where: Base-Base interactions energy: -97.182 where: short stacking energy: -69.607 Base-Backbone interact. energy: 2.350 local terms energy: -128.446637 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -3.496 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: 147 Temperature: 1.350000 Total energy: -244.244515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244515 (E_RNA) where: Base-Base interactions energy: -120.602 where: short stacking energy: -82.546 Base-Backbone interact. energy: 0.976 local terms energy: -124.618513 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -720.494166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.494166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.494166 (E_RNA) where: Base-Base interactions energy: -496.687 where: short stacking energy: -216.408 Base-Backbone interact. energy: -0.969 local terms energy: -222.838426 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -59.836 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -667.098464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.098464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.098464 (E_RNA) where: Base-Base interactions energy: -468.787 where: short stacking energy: -210.595 Base-Backbone interact. energy: -0.161 local terms energy: -198.150519 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -56.610 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -639.470876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.470876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.470876 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -195.500 Base-Backbone interact. energy: -0.574 local terms energy: -203.513064 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -59.198 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -646.805306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.805306 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -218.410 Base-Backbone interact. energy: 0.734 local terms energy: -210.763425 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -517.312312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312312 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -161.039 Base-Backbone interact. energy: -2.043 local terms energy: -174.184084 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -552.458140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458140 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -154.654 Base-Backbone interact. energy: -2.275 local terms energy: -189.828215 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -46.767 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -464.194742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.194742 (E_RNA) where: Base-Base interactions energy: -309.977 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.691 local terms energy: -153.526003 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -37.602 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -373.241289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.241289 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -97.556 Base-Backbone interact. energy: 3.502 local terms energy: -137.799025 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -17.662 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: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -184.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.210462 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -47.690 Base-Backbone interact. energy: 2.023 local terms energy: -120.855085 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: 2.915 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: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -184.400067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.400067 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.313 local terms energy: -103.715085 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -723.714774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.714774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.714774 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -224.930 Base-Backbone interact. energy: 0.799 local terms energy: -217.082044 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -64.631 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -677.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.696766 (E_RNA) where: Base-Base interactions energy: -453.169 where: short stacking energy: -208.317 Base-Backbone interact. energy: -0.874 local terms energy: -223.654265 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -66.436 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -641.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.164257 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -196.542 Base-Backbone interact. energy: -2.136 local terms energy: -194.553551 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -56.541 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -649.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.468495 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -199.387 Base-Backbone interact. energy: -2.046 local terms energy: -205.451306 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -55.882 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -495.892301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.892301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.892301 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -140.089 Base-Backbone interact. energy: 1.543 local terms energy: -164.978552 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -535.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201930 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -168.436 Base-Backbone interact. energy: 0.398 local terms energy: -173.668906 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.774 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -470.506596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.506596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506596 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -156.535 Base-Backbone interact. energy: 5.493 local terms energy: -174.010091 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -40.125 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -391.445056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.445056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.445056 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -110.179 Base-Backbone interact. energy: 2.029 local terms energy: -159.066191 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -21.485 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -196.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270351 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.583 local terms energy: -127.995452 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -3.442 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -208.124866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.124866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.124866 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -57.899 Base-Backbone interact. energy: -2.348 local terms energy: -109.387120 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 4.055 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -717.037668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.037668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.037668 (E_RNA) where: Base-Base interactions energy: -496.806 where: short stacking energy: -204.639 Base-Backbone interact. energy: 1.550 local terms energy: -221.782317 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -658.626322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626322 (E_RNA) where: Base-Base interactions energy: -448.824 where: short stacking energy: -207.905 Base-Backbone interact. energy: -0.119 local terms energy: -209.683084 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -64.115 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -631.761014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.761014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761014 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -183.880 Base-Backbone interact. energy: -1.839 local terms energy: -195.935398 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -53.124 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -626.793817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.793817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.793817 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -204.681 Base-Backbone interact. energy: -1.905 local terms energy: -214.731444 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -61.180 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -520.850093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.850093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.850093 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.581 local terms energy: -180.455877 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.290 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -536.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313066 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -161.157 Base-Backbone interact. energy: 0.321 local terms energy: -164.540458 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -34.091 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -448.270464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.270464 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.995 local terms energy: -146.167804 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -27.627 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -299.316322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.316322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.316322 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -83.381 Base-Backbone interact. energy: 2.187 local terms energy: -134.859750 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -6.866 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -256.036151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.036151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.036151 (E_RNA) where: Base-Base interactions energy: -129.227 where: short stacking energy: -72.904 Base-Backbone interact. energy: 2.015 local terms energy: -128.824357 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.395 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -193.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.410266 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -68.410 Base-Backbone interact. energy: 1.498 local terms energy: -104.299471 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -1.203 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -719.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.918888 (E_RNA) where: Base-Base interactions energy: -488.647 where: short stacking energy: -215.205 Base-Backbone interact. energy: 1.360 local terms energy: -232.631245 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -62.126 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -651.882704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.882704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.882704 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -194.539 Base-Backbone interact. energy: -0.328 local terms energy: -222.284526 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -57.186 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -641.775998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.775998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775998 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -197.695 Base-Backbone interact. energy: -1.148 local terms energy: -211.628642 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -54.442 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -617.777480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.777480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.777480 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -207.652 Base-Backbone interact. energy: -0.379 local terms energy: -209.741618 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -60.407 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -507.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.456816 (E_RNA) where: Base-Base interactions energy: -320.161 where: short stacking energy: -161.559 Base-Backbone interact. energy: 0.040 local terms energy: -187.335858 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -44.024 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -548.586652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586652 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -158.944 Base-Backbone interact. energy: -1.111 local terms energy: -187.919320 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.636 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: 151 Temperature: 1.200000 Total energy: -492.964620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964620 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.423 local terms energy: -169.496067 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -234.869763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.869763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.869763 (E_RNA) where: Base-Base interactions energy: -108.383 where: short stacking energy: -75.404 Base-Backbone interact. energy: -0.905 local terms energy: -125.582415 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: 1.535 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: 151 Temperature: 1.300000 Total energy: -258.111277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111277 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -83.431 Base-Backbone interact. energy: 0.029 local terms energy: -121.313190 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -6.610 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -176.740541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.740541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.740541 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.477 local terms energy: -132.731492 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: 3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -731.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.384843 (E_RNA) where: Base-Base interactions energy: -508.605 where: short stacking energy: -216.017 Base-Backbone interact. energy: -1.679 local terms energy: -221.100501 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -62.108 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -661.367436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.367436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.367436 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.536 local terms energy: -208.653127 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -59.230 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -648.909752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.909752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.909752 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -206.688 Base-Backbone interact. energy: -1.491 local terms energy: -207.123462 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -629.379717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.379717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.379717 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -206.913 Base-Backbone interact. energy: -0.818 local terms energy: -219.200800 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -61.147 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039106 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -173.023 Base-Backbone interact. energy: 0.021 local terms energy: -202.373989 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -54.154 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -507.185774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.185774 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.960 local terms energy: -160.814672 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -16.452 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -505.944151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944151 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.167 local terms energy: -176.997061 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -43.626 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -242.901824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.901824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.901824 (E_RNA) where: Base-Base interactions energy: -101.318 where: short stacking energy: -85.777 Base-Backbone interact. energy: 3.347 local terms energy: -144.931691 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -18.066 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -271.346440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346440 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -83.753 Base-Backbone interact. energy: 0.608 local terms energy: -136.485163 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -14.428 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -179.891135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.891135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.891135 (E_RNA) where: Base-Base interactions energy: -68.556 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.619 local terms energy: -110.716658 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: 2.495 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -718.448826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.448826 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -218.168 Base-Backbone interact. energy: -0.217 local terms energy: -219.256065 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -670.402262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.402262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.402262 (E_RNA) where: Base-Base interactions energy: -455.410 where: short stacking energy: -208.314 Base-Backbone interact. energy: 1.182 local terms energy: -216.174339 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -61.291 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -643.963240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.963240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.963240 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -189.975 Base-Backbone interact. energy: 1.270 local terms energy: -206.167487 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -51.796 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: 153 Temperature: 1.050000 Total energy: -580.655720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655720 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.972 local terms energy: -193.972287 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -46.503 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -608.403615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403615 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -201.676 Base-Backbone interact. energy: -0.104 local terms energy: -206.954914 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -57.628 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -524.687197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687197 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.160 local terms energy: -168.678772 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -40.096 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -445.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.369408 (E_RNA) where: Base-Base interactions energy: -286.989 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.779 local terms energy: -157.601627 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -260.677614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677614 (E_RNA) where: Base-Base interactions energy: -135.475 where: short stacking energy: -85.380 Base-Backbone interact. energy: 2.856 local terms energy: -128.058381 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: 3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -205.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.549511 (E_RNA) where: Base-Base interactions energy: -72.067 where: short stacking energy: -48.674 Base-Backbone interact. energy: -1.093 local terms energy: -132.389805 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: 7.930 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -184.199523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.199523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.199523 (E_RNA) where: Base-Base interactions energy: -81.027 where: short stacking energy: -50.825 Base-Backbone interact. energy: -1.484 local terms energy: -101.688282 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.964 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -724.665768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.665768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.665768 (E_RNA) where: Base-Base interactions energy: -506.535 where: short stacking energy: -209.716 Base-Backbone interact. energy: -0.881 local terms energy: -217.249779 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -61.017 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: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -670.996593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.996593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.996593 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -209.195 Base-Backbone interact. energy: -1.690 local terms energy: -218.620404 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -64.803 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -644.442730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.442730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.442730 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -195.593 Base-Backbone interact. energy: 0.035 local terms energy: -209.690292 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -55.458 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -576.159209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159209 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.164 local terms energy: -190.817074 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -42.170 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -605.701400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701400 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.095 local terms energy: -198.602576 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -494.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915329 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.177 local terms energy: -177.313914 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -423.149890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.149890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.149890 (E_RNA) where: Base-Base interactions energy: -269.360 where: short stacking energy: -135.205 Base-Backbone interact. energy: 1.786 local terms energy: -155.575728 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -21.733 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -311.377970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.377970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.377970 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -88.020 Base-Backbone interact. energy: -1.460 local terms energy: -129.887773 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -21.613 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -182.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.985058 (E_RNA) where: Base-Base interactions energy: -76.215 where: short stacking energy: -68.774 Base-Backbone interact. energy: 0.999 local terms energy: -107.769939 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -0.280 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -198.175529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.175529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175529 (E_RNA) where: Base-Base interactions energy: -91.218 where: short stacking energy: -61.876 Base-Backbone interact. energy: -1.669 local terms energy: -105.288838 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.395 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -718.649423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.649423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.649423 (E_RNA) where: Base-Base interactions energy: -501.628 where: short stacking energy: -208.546 Base-Backbone interact. energy: -1.282 local terms energy: -215.739402 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -60.401 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -662.561163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.561163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.561163 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -201.268 Base-Backbone interact. energy: -0.183 local terms energy: -217.685541 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -52.720 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -637.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.847808 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -179.914 Base-Backbone interact. energy: 1.747 local terms energy: -201.733055 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.213519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.213519 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -188.395 Base-Backbone interact. energy: -0.635 local terms energy: -187.322479 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -605.135339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135339 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -183.659 Base-Backbone interact. energy: -0.745 local terms energy: -192.167907 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.133 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -472.556270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.556270 (E_RNA) where: Base-Base interactions energy: -303.749 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.380 local terms energy: -168.427968 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -37.177 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -431.566284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.566284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.566284 (E_RNA) where: Base-Base interactions energy: -277.958 where: short stacking energy: -125.101 Base-Backbone interact. energy: 0.059 local terms energy: -153.667028 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -26.446 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -363.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.086839 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.582 local terms energy: -144.421821 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -24.810 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -190.120558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.120558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.120558 (E_RNA) where: Base-Base interactions energy: -78.453 where: short stacking energy: -64.994 Base-Backbone interact. energy: 1.485 local terms energy: -113.153054 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -2.869 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -179.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.595312 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -48.576 Base-Backbone interact. energy: -0.882 local terms energy: -114.338775 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: 3.887 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -715.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.454242 (E_RNA) where: Base-Base interactions energy: -504.409 where: short stacking energy: -216.188 Base-Backbone interact. energy: 3.135 local terms energy: -214.180480 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -62.736 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -652.899836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.899836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.899836 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -198.635 Base-Backbone interact. energy: -1.213 local terms energy: -203.441061 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -57.822 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -633.134816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.134816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.134816 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -190.432 Base-Backbone interact. energy: 0.783 local terms energy: -206.127285 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -53.571 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -602.716001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716001 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -187.546 Base-Backbone interact. energy: -0.136 local terms energy: -208.580573 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -52.349 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -604.164190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164190 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -188.261 Base-Backbone interact. energy: -0.137 local terms energy: -204.753342 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -49.552 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -518.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698512 (E_RNA) where: Base-Base interactions energy: -344.474 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.269 local terms energy: -173.955794 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.866 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -395.324493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.324493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.324493 (E_RNA) where: Base-Base interactions energy: -242.195 where: short stacking energy: -119.161 Base-Backbone interact. energy: -2.511 local terms energy: -150.618882 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -367.408245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.408245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.408245 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -98.625 Base-Backbone interact. energy: -2.799 local terms energy: -140.930987 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -18.868 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -198.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.479889 (E_RNA) where: Base-Base interactions energy: -52.505 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.723 local terms energy: -145.251845 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -9.700 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -241.303050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.303050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.303050 (E_RNA) where: Base-Base interactions energy: -107.330 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.211 local terms energy: -133.761636 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -3.881 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -722.926862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.926862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.926862 (E_RNA) where: Base-Base interactions energy: -498.456 where: short stacking energy: -221.656 Base-Backbone interact. energy: 2.336 local terms energy: -226.806517 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -63.659 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -664.654869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.654869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.654869 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -208.989 Base-Backbone interact. energy: 1.477 local terms energy: -213.702439 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.356 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -630.768989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.768989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768989 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -184.165 Base-Backbone interact. energy: -0.162 local terms energy: -212.749040 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -49.363 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -613.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.550928 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -196.054 Base-Backbone interact. energy: -0.839 local terms energy: -213.246126 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -587.983459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983459 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -179.735 Base-Backbone interact. energy: 0.168 local terms energy: -198.863393 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -496.652924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652924 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -156.717 Base-Backbone interact. energy: 0.920 local terms energy: -178.759165 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -45.379 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -405.818192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.818192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.818192 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -108.226 Base-Backbone interact. energy: -0.611 local terms energy: -148.311440 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -378.039298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.039298 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -94.384 Base-Backbone interact. energy: -2.637 local terms energy: -140.576921 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -20.741 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: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -210.815782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.815782 (E_RNA) where: Base-Base interactions energy: -87.372 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.453 local terms energy: -122.990746 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -10.364 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -204.632865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.632865 (E_RNA) where: Base-Base interactions energy: -93.917 where: short stacking energy: -56.429 Base-Backbone interact. energy: -0.546 local terms energy: -110.170274 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: 8.350 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -729.169391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.169391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.169391 (E_RNA) where: Base-Base interactions energy: -499.825 where: short stacking energy: -220.098 Base-Backbone interact. energy: -1.698 local terms energy: -227.646524 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -60.342 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: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -674.675084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675084 (E_RNA) where: Base-Base interactions energy: -455.349 where: short stacking energy: -212.446 Base-Backbone interact. energy: -2.295 local terms energy: -217.030636 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -61.840 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -658.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.131047 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -204.511 Base-Backbone interact. energy: -1.244 local terms energy: -218.443073 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -26.218 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -617.821199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.821199 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -203.294 Base-Backbone interact. energy: -0.443 local terms energy: -203.512302 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -53.472 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -592.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904794 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -184.379 Base-Backbone interact. energy: 1.180 local terms energy: -201.314560 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -51.752 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -504.720390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720390 (E_RNA) where: Base-Base interactions energy: -330.969 where: short stacking energy: -145.523 Base-Backbone interact. energy: -1.183 local terms energy: -172.568926 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -486.705001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.705001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705001 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.511 local terms energy: -178.796625 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -373.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.314167 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.625 local terms energy: -157.504381 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -21.967 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -228.240399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.240399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.240399 (E_RNA) where: Base-Base interactions energy: -83.573 where: short stacking energy: -62.319 Base-Backbone interact. energy: 0.030 local terms energy: -144.697114 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -20.722 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -178.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.263504 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -42.271 Base-Backbone interact. energy: -1.205 local terms energy: -108.831706 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: 2.538 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -708.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.930052 (E_RNA) where: Base-Base interactions energy: -490.040 where: short stacking energy: -211.892 Base-Backbone interact. energy: -1.150 local terms energy: -217.740039 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -57.854 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -672.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.088243 (E_RNA) where: Base-Base interactions energy: -469.456 where: short stacking energy: -218.875 Base-Backbone interact. energy: -0.935 local terms energy: -201.697509 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -640.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.830085 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -201.385 Base-Backbone interact. energy: -0.242 local terms energy: -204.010025 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -53.899 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -597.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151235 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -187.026 Base-Backbone interact. energy: -1.766 local terms energy: -198.630420 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -599.725606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725606 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -188.920 Base-Backbone interact. energy: 0.167 local terms energy: -180.920009 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.305 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -497.803177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.803177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803177 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.188 local terms energy: -176.510781 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -492.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305999 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -139.153 Base-Backbone interact. energy: -0.489 local terms energy: -180.875202 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -42.202 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: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -373.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.260742 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.015 local terms energy: -152.288987 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -15.975 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -181.353956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.353956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353956 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.473 local terms energy: -114.122389 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: 0.993 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -185.794446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.794446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794446 (E_RNA) where: Base-Base interactions energy: -68.713 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.430 local terms energy: -116.651710 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -717.479895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.479895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.479895 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -215.447 Base-Backbone interact. energy: 0.766 local terms energy: -214.154414 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -661.582763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.582763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.582763 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -196.509 Base-Backbone interact. energy: 1.113 local terms energy: -215.231588 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -643.368216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.368216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.368216 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.930 local terms energy: -209.094457 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -608.032129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032129 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -202.607 Base-Backbone interact. energy: 0.091 local terms energy: -199.491099 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -59.671 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -616.899827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.899827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.899827 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -194.980 Base-Backbone interact. energy: 1.753 local terms energy: -216.781288 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -54.381 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -458.936602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.936602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.936602 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.636 local terms energy: -158.864525 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -31.603 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -487.411655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411655 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -132.667 Base-Backbone interact. energy: 2.284 local terms energy: -164.988832 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -355.730836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.730836 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -102.627 Base-Backbone interact. energy: -1.039 local terms energy: -123.371823 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -18.540 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -206.970573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.970573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.970573 (E_RNA) where: Base-Base interactions energy: -72.508 where: short stacking energy: -52.014 Base-Backbone interact. energy: 0.671 local terms energy: -135.133906 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -7.011 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -177.359841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.359841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.359841 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.217 local terms energy: -123.519476 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -730.818185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.818185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.818185 (E_RNA) where: Base-Base interactions energy: -513.723 where: short stacking energy: -222.060 Base-Backbone interact. energy: 0.800 local terms energy: -217.894336 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -62.699 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -667.005846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.005846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.005846 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -201.141 Base-Backbone interact. energy: -1.948 local terms energy: -215.891863 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -60.236 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -654.370305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.370305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.370305 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -210.608 Base-Backbone interact. energy: 0.602 local terms energy: -210.103762 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -61.535 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -616.693738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.693738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.693738 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.114 local terms energy: -210.848467 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -611.089864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.089864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089864 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -173.605 Base-Backbone interact. energy: -1.446 local terms energy: -201.678832 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -45.118 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.667789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667789 (E_RNA) where: Base-Base interactions energy: -326.670 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.052 local terms energy: -214.945587 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -57.286 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -427.786173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.786173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.786173 (E_RNA) where: Base-Base interactions energy: -265.530 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.434 local terms energy: -161.821949 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -344.788369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.788369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.788369 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -114.768 Base-Backbone interact. energy: 1.562 local terms energy: -133.302375 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -18.643 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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -186.090396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.090396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.090396 (E_RNA) where: Base-Base interactions energy: -68.439 where: short stacking energy: -61.613 Base-Backbone interact. energy: -1.567 local terms energy: -116.083685 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -3.987 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -181.173907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.173907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.173907 (E_RNA) where: Base-Base interactions energy: -54.318 where: short stacking energy: -52.726 Base-Backbone interact. energy: 1.004 local terms energy: -127.859716 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -3.257 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -718.435627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.435627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.435627 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -210.323 Base-Backbone interact. energy: -0.778 local terms energy: -214.830595 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -667.397995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.397995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.397995 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -186.983 Base-Backbone interact. energy: -1.332 local terms energy: -219.055452 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -649.226449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.226449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.226449 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -198.056 Base-Backbone interact. energy: -1.222 local terms energy: -216.860970 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -31.828 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -625.892701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.892701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.892701 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -194.090 Base-Backbone interact. energy: -1.258 local terms energy: -197.431925 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -58.145 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -604.426788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426788 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -190.281 Base-Backbone interact. energy: -0.569 local terms energy: -210.066031 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.008262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008262 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.774 local terms energy: -179.395021 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -436.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.155754 (E_RNA) where: Base-Base interactions energy: -267.235 where: short stacking energy: -129.314 Base-Backbone interact. energy: 0.284 local terms energy: -169.205224 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -34.201 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -341.533638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.533638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.533638 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -94.886 Base-Backbone interact. energy: 0.133 local terms energy: -139.172174 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -200.584016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.584016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.584016 (E_RNA) where: Base-Base interactions energy: -73.458 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.478 local terms energy: -126.647283 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -8.559 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -178.981287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.981287 (E_RNA) where: Base-Base interactions energy: -66.186 where: short stacking energy: -62.495 Base-Backbone interact. energy: 0.019 local terms energy: -112.814148 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -21.144 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -707.581849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.581849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.581849 (E_RNA) where: Base-Base interactions energy: -493.213 where: short stacking energy: -204.610 Base-Backbone interact. energy: 0.296 local terms energy: -214.664435 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -55.131 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -678.323466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.323466 (E_RNA) where: Base-Base interactions energy: -457.284 where: short stacking energy: -200.549 Base-Backbone interact. energy: -1.732 local terms energy: -219.307289 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -61.573 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -645.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.692738 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -207.954 Base-Backbone interact. energy: -1.263 local terms energy: -214.731660 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -56.513 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -628.004330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.004330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.004330 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -193.667 Base-Backbone interact. energy: -0.263 local terms energy: -203.281783 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -55.274 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -597.846452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846452 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -189.425 Base-Backbone interact. energy: -1.028 local terms energy: -205.430778 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -523.258418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258418 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.128 local terms energy: -182.669358 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -42.481 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -459.029298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029298 (E_RNA) where: Base-Base interactions energy: -295.497 where: short stacking energy: -133.858 Base-Backbone interact. energy: 1.273 local terms energy: -164.805494 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -34.398 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -298.611150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.611150 (E_RNA) where: Base-Base interactions energy: -164.152 where: short stacking energy: -75.268 Base-Backbone interact. energy: 0.460 local terms energy: -134.919350 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -8.703 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -206.329124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.329124 (E_RNA) where: Base-Base interactions energy: -84.392 where: short stacking energy: -66.935 Base-Backbone interact. energy: 1.830 local terms energy: -123.767188 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -18.624 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -180.700102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.700102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.700102 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.987 local terms energy: -111.746371 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: 7.191 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -697.708144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.708144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.708144 (E_RNA) where: Base-Base interactions energy: -475.784 where: short stacking energy: -210.867 Base-Backbone interact. energy: -0.677 local terms energy: -221.247042 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -63.855 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -663.648434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.648434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.648434 (E_RNA) where: Base-Base interactions energy: -459.613 where: short stacking energy: -198.340 Base-Backbone interact. energy: 5.757 local terms energy: -209.792467 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -56.992 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -663.259667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.259667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.259667 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -229.963 Base-Backbone interact. energy: -1.662 local terms energy: -213.549749 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -60.057 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -630.285286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.285286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.285286 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -194.462 Base-Backbone interact. energy: 0.412 local terms energy: -217.296056 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -52.144 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -603.677189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677189 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -188.493 Base-Backbone interact. energy: -0.110 local terms energy: -196.147543 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -520.092116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.092116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092116 (E_RNA) where: Base-Base interactions energy: -336.803 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.129 local terms energy: -183.159990 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -462.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.068835 (E_RNA) where: Base-Base interactions energy: -300.279 where: short stacking energy: -145.239 Base-Backbone interact. energy: -1.884 local terms energy: -159.905771 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -32.379 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -317.170200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170200 (E_RNA) where: Base-Base interactions energy: -181.149 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.449 local terms energy: -135.572372 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -10.862 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -202.152724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.152724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.152724 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -62.877 Base-Backbone interact. energy: 0.011 local terms energy: -123.013142 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -3.919 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -210.576798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.576798 (E_RNA) where: Base-Base interactions energy: -96.298 where: short stacking energy: -48.206 Base-Backbone interact. energy: 3.745 local terms energy: -118.023142 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: 1.619 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -709.538901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.538901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.538901 (E_RNA) where: Base-Base interactions energy: -476.444 where: short stacking energy: -208.466 Base-Backbone interact. energy: -2.922 local terms energy: -230.173260 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -670.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.873343 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -219.331 Base-Backbone interact. energy: -1.490 local terms energy: -235.479847 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -66.903 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -670.410618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.410618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.410618 (E_RNA) where: Base-Base interactions energy: -456.824 where: short stacking energy: -189.427 Base-Backbone interact. energy: -1.561 local terms energy: -212.025458 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -31.028 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -617.601013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.601013 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -199.788 Base-Backbone interact. energy: -0.454 local terms energy: -208.446304 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.957 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -615.346467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.346467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.346467 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.922 local terms energy: -202.682727 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -537.363617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363617 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -159.649 Base-Backbone interact. energy: -1.232 local terms energy: -184.489999 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.678 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -449.032218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.032218 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -143.486 Base-Backbone interact. energy: 0.489 local terms energy: -154.932824 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -31.410 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -318.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.610086 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.858 local terms energy: -138.020287 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -10.772 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -184.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.067865 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -59.515 Base-Backbone interact. energy: 1.688 local terms energy: -117.020069 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -245.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100640 (E_RNA) where: Base-Base interactions energy: -126.249 where: short stacking energy: -74.979 Base-Backbone interact. energy: 0.287 local terms energy: -119.138399 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -2.048 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -712.212478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.212478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.212478 (E_RNA) where: Base-Base interactions energy: -490.409 where: short stacking energy: -211.051 Base-Backbone interact. energy: -0.783 local terms energy: -221.020690 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -33.355 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -677.638654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.638654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.638654 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -216.458 Base-Backbone interact. energy: -0.514 local terms energy: -217.095788 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -65.757 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -653.620965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.620965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.620965 (E_RNA) where: Base-Base interactions energy: -443.601 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.298 local terms energy: -209.721367 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -51.947 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -621.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.084044 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -180.224 Base-Backbone interact. energy: -1.049 local terms energy: -186.989881 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -24.764 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -609.883074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.883074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883074 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -187.143 Base-Backbone interact. energy: -0.769 local terms energy: -193.609027 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -55.025 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.036592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.036592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.036592 (E_RNA) where: Base-Base interactions energy: -331.587 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.153 local terms energy: -185.297091 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -39.108 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -471.883648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883648 (E_RNA) where: Base-Base interactions energy: -315.218 where: short stacking energy: -144.261 Base-Backbone interact. energy: -1.835 local terms energy: -154.830818 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -333.709273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.709273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.709273 (E_RNA) where: Base-Base interactions energy: -193.705 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.845 local terms energy: -140.849436 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -16.374 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -259.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.503528 (E_RNA) where: Base-Base interactions energy: -141.184 where: short stacking energy: -81.008 Base-Backbone interact. energy: 1.574 local terms energy: -119.893823 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -9.528 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -184.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.159866 (E_RNA) where: Base-Base interactions energy: -74.549 where: short stacking energy: -65.120 Base-Backbone interact. energy: 4.265 local terms energy: -113.875818 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 3.619 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -706.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.940908 (E_RNA) where: Base-Base interactions energy: -483.671 where: short stacking energy: -216.917 Base-Backbone interact. energy: -2.290 local terms energy: -220.980581 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -65.205 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -673.786962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.786962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.786962 (E_RNA) where: Base-Base interactions energy: -449.295 where: short stacking energy: -212.041 Base-Backbone interact. energy: -1.984 local terms energy: -222.507761 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -661.212357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.212357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.212357 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -203.438 Base-Backbone interact. energy: -2.215 local terms energy: -208.380484 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -632.090090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.090090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.090090 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -194.687 Base-Backbone interact. energy: -0.141 local terms energy: -221.365434 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -52.866 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: 167 Temperature: 1.100000 Total energy: -589.242265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242265 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -175.356 Base-Backbone interact. energy: 0.929 local terms energy: -182.302404 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -509.579805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.579805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.579805 (E_RNA) where: Base-Base interactions energy: -327.565 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.404 local terms energy: -181.610595 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.755 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -438.040313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.040313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.040313 (E_RNA) where: Base-Base interactions energy: -279.434 where: short stacking energy: -123.389 Base-Backbone interact. energy: 0.245 local terms energy: -158.851308 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -340.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.187564 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -101.716 Base-Backbone interact. energy: -1.226 local terms energy: -142.759386 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -13.964 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -258.838430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.838430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.838430 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -75.433 Base-Backbone interact. energy: -1.540 local terms energy: -131.172415 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -6.843 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -194.240261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.240261 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.676 local terms energy: -130.074053 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -721.585333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.585333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.585333 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -218.862 Base-Backbone interact. energy: -1.136 local terms energy: -234.612114 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -660.760769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.760769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.760769 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -205.929 Base-Backbone interact. energy: -1.047 local terms energy: -217.401430 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -659.411990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.411990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.411990 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -197.291 Base-Backbone interact. energy: 2.035 local terms energy: -217.146508 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -60.811 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -601.740224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740224 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.278 local terms energy: -206.651082 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -52.914 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -602.064552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064552 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -184.747 Base-Backbone interact. energy: -0.648 local terms energy: -196.695869 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -24.664 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -496.971148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.971148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971148 (E_RNA) where: Base-Base interactions energy: -314.565 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.190 local terms energy: -182.216011 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -448.152323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.152323 (E_RNA) where: Base-Base interactions energy: -291.430 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.533 local terms energy: -158.255435 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -24.913 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -331.883835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.883835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.883835 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -96.239 Base-Backbone interact. energy: 1.491 local terms energy: -145.417259 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -15.927 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -235.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346811 (E_RNA) where: Base-Base interactions energy: -96.445 where: short stacking energy: -65.418 Base-Backbone interact. energy: -0.912 local terms energy: -137.989844 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -6.503 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -188.418373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.418373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.418373 (E_RNA) where: Base-Base interactions energy: -65.360 where: short stacking energy: -59.767 Base-Backbone interact. energy: 0.010 local terms energy: -123.068314 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -5.697 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -717.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.837321 (E_RNA) where: Base-Base interactions energy: -500.010 where: short stacking energy: -199.931 Base-Backbone interact. energy: -0.476 local terms energy: -217.350721 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -55.952 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -681.684708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.684708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.684708 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -203.004 Base-Backbone interact. energy: 1.124 local terms energy: -224.873244 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -641.093911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.093911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.093911 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -208.234 Base-Backbone interact. energy: -0.755 local terms energy: -202.706548 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -629.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.303089 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -188.634 Base-Backbone interact. energy: -0.202 local terms energy: -207.360757 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -55.144 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -588.669740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669740 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.854 local terms energy: -200.644998 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -47.844 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -497.783722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783722 (E_RNA) where: Base-Base interactions energy: -315.645 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.386 local terms energy: -181.751944 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.799 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: 169 Temperature: 1.200000 Total energy: -469.219767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.219767 (E_RNA) where: Base-Base interactions energy: -315.076 where: short stacking energy: -138.228 Base-Backbone interact. energy: 1.942 local terms energy: -156.085609 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -24.452 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -323.936819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.936819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.936819 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -96.262 Base-Backbone interact. energy: 2.234 local terms energy: -133.197748 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -6.237 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -256.056335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.056335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.056335 (E_RNA) where: Base-Base interactions energy: -133.582 where: short stacking energy: -78.184 Base-Backbone interact. energy: 0.930 local terms energy: -123.405166 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.594 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -194.532278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.532278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.532278 (E_RNA) where: Base-Base interactions energy: -86.887 where: short stacking energy: -61.660 Base-Backbone interact. energy: 1.107 local terms energy: -108.752250 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: 7.858 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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -712.424082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.424082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.424082 (E_RNA) where: Base-Base interactions energy: -493.219 where: short stacking energy: -213.630 Base-Backbone interact. energy: -0.255 local terms energy: -218.949422 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -670.587010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.587010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.587010 (E_RNA) where: Base-Base interactions energy: -467.440 where: short stacking energy: -212.370 Base-Backbone interact. energy: -1.268 local terms energy: -201.878825 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -59.667 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -659.899060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.899060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.899060 (E_RNA) where: Base-Base interactions energy: -454.190 where: short stacking energy: -208.788 Base-Backbone interact. energy: 0.413 local terms energy: -206.121563 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -629.252847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.252847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252847 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -197.206 Base-Backbone interact. energy: -1.531 local terms energy: -188.670712 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -47.880 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.552253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552253 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -180.800 Base-Backbone interact. energy: 0.943 local terms energy: -184.181735 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -40.140 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -492.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392165 (E_RNA) where: Base-Base interactions energy: -313.671 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.436 local terms energy: -178.284888 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -34.263 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -461.878225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878225 (E_RNA) where: Base-Base interactions energy: -311.230 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.613 local terms energy: -150.035113 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -22.933 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -310.473420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.473420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.473420 (E_RNA) where: Base-Base interactions energy: -174.450 where: short stacking energy: -85.155 Base-Backbone interact. energy: -1.085 local terms energy: -134.937733 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -5.282 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -212.377547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.377547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377547 (E_RNA) where: Base-Base interactions energy: -93.330 where: short stacking energy: -42.459 Base-Backbone interact. energy: -1.903 local terms energy: -117.144372 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -239.419817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.419817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.419817 (E_RNA) where: Base-Base interactions energy: -121.579 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.631 local terms energy: -117.209917 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -3.232 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -715.795718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.795718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.795718 (E_RNA) where: Base-Base interactions energy: -486.820 where: short stacking energy: -209.064 Base-Backbone interact. energy: -0.811 local terms energy: -228.164241 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -60.113 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: 171 Temperature: 0.950000 Total energy: -658.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.828345 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -213.214 Base-Backbone interact. energy: -0.264 local terms energy: -221.526637 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -60.485 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -654.015696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.015696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.015696 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -193.374 Base-Backbone interact. energy: -1.717 local terms energy: -198.834625 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -55.133 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -621.244715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.244715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244715 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.425 local terms energy: -191.441748 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -600.518456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518456 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -202.229 Base-Backbone interact. energy: -0.057 local terms energy: -198.306582 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -52.811 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: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -509.139407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139407 (E_RNA) where: Base-Base interactions energy: -325.624 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.336 local terms energy: -183.179185 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -417.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.942699 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.528 local terms energy: -144.119290 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -20.495 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -322.359410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359410 (E_RNA) where: Base-Base interactions energy: -205.745 where: short stacking energy: -89.111 Base-Backbone interact. energy: 1.234 local terms energy: -117.847806 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -22.323 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -192.289463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.289463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.289463 (E_RNA) where: Base-Base interactions energy: -81.430 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.351 local terms energy: -110.508712 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: 6.265 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: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -235.234466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.234466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.234466 (E_RNA) where: Base-Base interactions energy: -118.218 where: short stacking energy: -66.704 Base-Backbone interact. energy: -0.711 local terms energy: -116.305303 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: 0.727 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -719.974023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.974023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.974023 (E_RNA) where: Base-Base interactions energy: -497.373 where: short stacking energy: -223.837 Base-Backbone interact. energy: -1.007 local terms energy: -221.593526 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -63.441 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: 172 Temperature: 0.950000 Total energy: -671.745297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.745297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.745297 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -212.789 Base-Backbone interact. energy: -0.368 local terms energy: -220.145914 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -65.827 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -666.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.688600 (E_RNA) where: Base-Base interactions energy: -456.326 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.272 local terms energy: -210.090721 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -55.359 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -602.743909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.743909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743909 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -168.273 Base-Backbone interact. energy: 0.037 local terms energy: -199.147178 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -46.606 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -614.251520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251520 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.126 local terms energy: -207.434336 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -60.840 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: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -500.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134558 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.346 local terms energy: -175.556702 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -18.986 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -376.257918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.257918 (E_RNA) where: Base-Base interactions energy: -243.987 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.453 local terms energy: -131.817813 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -20.965 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -264.249103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.249103 (E_RNA) where: Base-Base interactions energy: -119.450 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.274 local terms energy: -144.525311 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -3.734 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -261.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.720847 (E_RNA) where: Base-Base interactions energy: -118.610 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.231 local terms energy: -142.879720 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -7.675 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -178.649470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.649470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.649470 (E_RNA) where: Base-Base interactions energy: -64.127 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.854 local terms energy: -113.668809 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -8.607 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -709.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.070548 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -209.912 Base-Backbone interact. energy: -1.142 local terms energy: -222.886224 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -58.041 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -653.754583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.754583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.754583 (E_RNA) where: Base-Base interactions energy: -458.863 where: short stacking energy: -188.472 Base-Backbone interact. energy: -1.273 local terms energy: -193.619394 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -54.504 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -677.662798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.662798 (E_RNA) where: Base-Base interactions energy: -461.880 where: short stacking energy: -209.411 Base-Backbone interact. energy: -0.513 local terms energy: -215.270185 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -58.928 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -593.484365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484365 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.394 local terms energy: -188.372715 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -52.112 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -597.527724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527724 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -201.273 Base-Backbone interact. energy: -0.030 local terms energy: -185.897665 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -62.807 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -483.827526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.827526 (E_RNA) where: Base-Base interactions energy: -300.522 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.194 local terms energy: -183.111096 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.278 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -409.107016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.107016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107016 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -119.910 Base-Backbone interact. energy: -1.197 local terms energy: -139.905794 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -267.268013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268013 (E_RNA) where: Base-Base interactions energy: -116.424 where: short stacking energy: -70.097 Base-Backbone interact. energy: 0.971 local terms energy: -151.814712 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -10.288 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -257.463608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463608 (E_RNA) where: Base-Base interactions energy: -129.065 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.795 local terms energy: -127.603873 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -3.393 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -167.241455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.241455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.241455 (E_RNA) where: Base-Base interactions energy: -59.112 where: short stacking energy: -51.120 Base-Backbone interact. energy: 0.629 local terms energy: -108.758527 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: 4.625 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -687.739058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.739058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.739058 (E_RNA) where: Base-Base interactions energy: -475.042 where: short stacking energy: -215.372 Base-Backbone interact. energy: -0.895 local terms energy: -211.802090 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -62.100 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -693.555443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.555443 (E_RNA) where: Base-Base interactions energy: -473.611 where: short stacking energy: -189.702 Base-Backbone interact. energy: -1.003 local terms energy: -218.940701 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -58.856 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -693.128815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.128815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128815 (E_RNA) where: Base-Base interactions energy: -471.207 where: short stacking energy: -211.340 Base-Backbone interact. energy: -0.979 local terms energy: -220.942789 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -58.585 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -616.686346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.686346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.686346 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -195.117 Base-Backbone interact. energy: -0.675 local terms energy: -201.128664 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.413 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -589.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125384 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -180.236 Base-Backbone interact. energy: -0.368 local terms energy: -200.026323 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -55.380 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -487.606864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.606864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606864 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -143.603 Base-Backbone interact. energy: 1.379 local terms energy: -186.289465 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -40.845 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -394.367275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367275 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -127.296 Base-Backbone interact. energy: 1.193 local terms energy: -151.390702 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -25.571 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -296.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.074584 (E_RNA) where: Base-Base interactions energy: -152.767 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.526 local terms energy: -142.781778 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -18.477 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -187.945564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.945564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.945564 (E_RNA) where: Base-Base interactions energy: -58.203 where: short stacking energy: -50.696 Base-Backbone interact. energy: 1.323 local terms energy: -131.065275 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: 4.183 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: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -178.034910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.034910 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.747 local terms energy: -98.730266 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: 13.076 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -688.195219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.195219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.195219 (E_RNA) where: Base-Base interactions energy: -465.329 where: short stacking energy: -207.369 Base-Backbone interact. energy: -0.317 local terms energy: -222.548626 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -30.608 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -714.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.707134 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -207.412 Base-Backbone interact. energy: -0.842 local terms energy: -220.009330 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -61.888 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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -695.128574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.128574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.128574 (E_RNA) where: Base-Base interactions energy: -467.701 where: short stacking energy: -207.851 Base-Backbone interact. energy: -0.348 local terms energy: -227.079232 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -630.636763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.636763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.636763 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -208.939 Base-Backbone interact. energy: -0.119 local terms energy: -216.211000 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -635.390757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.390757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.390757 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -192.047 Base-Backbone interact. energy: -1.004 local terms energy: -218.140516 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -59.284 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: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -504.543305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543305 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -156.298 Base-Backbone interact. energy: -1.242 local terms energy: -182.801549 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -434.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.255847 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -124.329 Base-Backbone interact. energy: 0.044 local terms energy: -171.249365 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -30.160 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -276.007249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.007249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007249 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.798 local terms energy: -141.545379 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -8.134 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -203.991334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991334 (E_RNA) where: Base-Base interactions energy: -83.964 where: short stacking energy: -74.752 Base-Backbone interact. energy: 1.751 local terms energy: -121.777557 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -7.911 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -200.481089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481089 (E_RNA) where: Base-Base interactions energy: -66.300 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.317 local terms energy: -133.864228 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -7.914 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -720.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.644906 (E_RNA) where: Base-Base interactions energy: -500.528 where: short stacking energy: -206.876 Base-Backbone interact. energy: -0.318 local terms energy: -219.799166 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -65.279 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -680.939364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.939364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.939364 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -208.915 Base-Backbone interact. energy: -0.135 local terms energy: -217.941448 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -62.189 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -632.513652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.513652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.513652 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -213.040 Base-Backbone interact. energy: -0.125 local terms energy: -202.952263 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -643.759299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759299 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -207.827 Base-Backbone interact. energy: -0.337 local terms energy: -207.714363 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -626.911573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.911573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.911573 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -178.373 Base-Backbone interact. energy: -0.368 local terms energy: -217.951039 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -58.394 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -501.964343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964343 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -146.272 Base-Backbone interact. energy: 1.324 local terms energy: -179.484684 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -33.854 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: 176 Temperature: 1.200000 Total energy: -429.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.503345 (E_RNA) where: Base-Base interactions energy: -281.991 where: short stacking energy: -146.217 Base-Backbone interact. energy: -1.664 local terms energy: -145.848172 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -24.496 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -295.084022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.084022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.084022 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.506 local terms energy: -139.006038 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -5.582 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -198.971651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.971651 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.350 local terms energy: -126.158135 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -196.188513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.188513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.188513 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.213 local terms energy: -125.438224 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -11.041 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -709.928557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.928557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.928557 (E_RNA) where: Base-Base interactions energy: -498.296 where: short stacking energy: -198.811 Base-Backbone interact. energy: -1.223 local terms energy: -210.409378 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -58.591 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -687.073961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.073961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.073961 (E_RNA) where: Base-Base interactions energy: -455.435 where: short stacking energy: -209.149 Base-Backbone interact. energy: -2.386 local terms energy: -229.252802 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -63.840 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -648.814080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.814080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.814080 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -195.518 Base-Backbone interact. energy: 0.099 local terms energy: -219.015210 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -53.391 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -634.944360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.944360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.944360 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -188.753 Base-Backbone interact. energy: -0.349 local terms energy: -210.733438 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -614.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.875860 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.311 local terms energy: -214.893616 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -57.088 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -495.844756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.844756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844756 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.175 local terms energy: -173.541717 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.045 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -437.605305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.605305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.605305 (E_RNA) where: Base-Base interactions energy: -283.577 where: short stacking energy: -124.701 Base-Backbone interact. energy: -0.447 local terms energy: -153.581252 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.273 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -355.226990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.226990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.226990 (E_RNA) where: Base-Base interactions energy: -217.814 where: short stacking energy: -89.995 Base-Backbone interact. energy: 0.294 local terms energy: -137.707221 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -15.629 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -196.895139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.895139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.895139 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -65.191 Base-Backbone interact. energy: -0.297 local terms energy: -124.456144 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -6.095 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -164.812396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.812396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.812396 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -44.502 Base-Backbone interact. energy: -0.068 local terms energy: -114.228119 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -720.601644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.601644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.601644 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -220.702 Base-Backbone interact. energy: -0.819 local terms energy: -218.902197 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -64.525 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -668.071550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.071550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.071550 (E_RNA) where: Base-Base interactions energy: -456.757 where: short stacking energy: -200.501 Base-Backbone interact. energy: -2.877 local terms energy: -208.437451 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -61.281 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -621.470820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.470820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.470820 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -175.403 Base-Backbone interact. energy: -2.401 local terms energy: -198.694983 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -622.509437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.509437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.509437 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.281 local terms energy: -210.561818 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -622.302982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.302982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.302982 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -203.126 Base-Backbone interact. energy: -0.138 local terms energy: -206.933112 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -61.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -492.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569389 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.702 local terms energy: -167.711151 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -35.574 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -430.452178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452178 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.514 local terms energy: -151.326391 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -29.026 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -317.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.705772 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.287 local terms energy: -131.872245 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -2.828 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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -214.199484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.199484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199484 (E_RNA) where: Base-Base interactions energy: -85.052 where: short stacking energy: -73.004 Base-Backbone interact. energy: 2.624 local terms energy: -131.770941 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.718 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -209.491747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491747 (E_RNA) where: Base-Base interactions energy: -82.805 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.207 local terms energy: -126.480196 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -25.020 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -726.155682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.155682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.155682 (E_RNA) where: Base-Base interactions energy: -506.068 where: short stacking energy: -213.845 Base-Backbone interact. energy: -1.888 local terms energy: -218.199569 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -676.363176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.363176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.363176 (E_RNA) where: Base-Base interactions energy: -458.050 where: short stacking energy: -193.910 Base-Backbone interact. energy: -2.099 local terms energy: -216.214403 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -58.826 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -617.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.426063 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -175.197 Base-Backbone interact. energy: 0.237 local terms energy: -200.265440 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -630.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.497928 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -204.986 Base-Backbone interact. energy: 0.922 local terms energy: -215.953810 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -67.681 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563951 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.715 local terms energy: -179.317055 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.795 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -466.449156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.449156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.449156 (E_RNA) where: Base-Base interactions energy: -297.233 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.501 local terms energy: -168.714909 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -31.046 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -427.920479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.920479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920479 (E_RNA) where: Base-Base interactions energy: -271.974 where: short stacking energy: -120.447 Base-Backbone interact. energy: -2.221 local terms energy: -153.725884 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -13.255 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -311.576812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.576812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.576812 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.387 local terms energy: -139.121094 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -12.295 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -193.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.034560 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -52.799 Base-Backbone interact. energy: 1.367 local terms energy: -107.867176 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: 11.054 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -259.071163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.071163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.071163 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -77.549 Base-Backbone interact. energy: 1.210 local terms energy: -127.539537 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -13.042 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -724.610810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.610810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.610810 (E_RNA) where: Base-Base interactions energy: -503.375 where: short stacking energy: -216.035 Base-Backbone interact. energy: -1.538 local terms energy: -219.697277 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -60.726 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -679.113390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.113390 (E_RNA) where: Base-Base interactions energy: -471.498 where: short stacking energy: -200.403 Base-Backbone interact. energy: -1.620 local terms energy: -205.995477 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -55.481 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -634.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.065870 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.092 local terms energy: -207.903266 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -612.962972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.962972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962972 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -180.974 Base-Backbone interact. energy: -0.284 local terms energy: -206.482462 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -55.236 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -601.601861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.601861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601861 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -207.549 Base-Backbone interact. energy: -0.656 local terms energy: -182.649664 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -59.603 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -453.427672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.427672 (E_RNA) where: Base-Base interactions energy: -279.208 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.368 local terms energy: -173.851428 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -489.594043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.594043 (E_RNA) where: Base-Base interactions energy: -320.431 where: short stacking energy: -155.849 Base-Backbone interact. energy: -2.746 local terms energy: -166.416804 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -316.344899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.344899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.344899 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -89.786 Base-Backbone interact. energy: -0.813 local terms energy: -140.325502 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -13.885 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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -311.210671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.210671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210671 (E_RNA) where: Base-Base interactions energy: -171.047 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.834 local terms energy: -139.330226 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -10.875 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -183.381229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.381229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.381229 (E_RNA) where: Base-Base interactions energy: -83.481 where: short stacking energy: -46.120 Base-Backbone interact. energy: 1.916 local terms energy: -101.816060 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -21.710 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -724.518698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.518698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.518698 (E_RNA) where: Base-Base interactions energy: -504.997 where: short stacking energy: -201.906 Base-Backbone interact. energy: -2.141 local terms energy: -217.379889 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -681.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.671733 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -196.118 Base-Backbone interact. energy: -1.512 local terms energy: -217.173672 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -654.552837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.552837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.552837 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -200.290 Base-Backbone interact. energy: -1.466 local terms energy: -229.912918 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -621.271492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.271492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.271492 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -202.529 Base-Backbone interact. energy: 0.499 local terms energy: -212.833812 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -56.868 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.336869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336869 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -176.426 Base-Backbone interact. energy: -1.888 local terms energy: -179.659493 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.691 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -472.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.068713 (E_RNA) where: Base-Base interactions energy: -310.491 where: short stacking energy: -152.864 Base-Backbone interact. energy: -2.352 local terms energy: -159.225192 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -32.941 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: 181 Temperature: 1.200000 Total energy: -414.889332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.889332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.889332 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -116.438 Base-Backbone interact. energy: -1.208 local terms energy: -157.954868 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -23.428 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -312.265044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.265044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.265044 (E_RNA) where: Base-Base interactions energy: -166.582 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.969 local terms energy: -144.713456 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -22.319 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -310.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242251 (E_RNA) where: Base-Base interactions energy: -162.833 where: short stacking energy: -80.608 Base-Backbone interact. energy: 1.038 local terms energy: -148.447347 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -191.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.286141 (E_RNA) where: Base-Base interactions energy: -68.048 where: short stacking energy: -57.279 Base-Backbone interact. energy: -2.000 local terms energy: -121.238671 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: 6.681 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -720.400679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.400679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.400679 (E_RNA) where: Base-Base interactions energy: -501.019 where: short stacking energy: -212.114 Base-Backbone interact. energy: -0.902 local terms energy: -218.479628 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -61.215 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -675.400390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.400390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.400390 (E_RNA) where: Base-Base interactions energy: -464.950 where: short stacking energy: -187.943 Base-Backbone interact. energy: -3.036 local terms energy: -207.414307 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -31.762 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -638.471263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.471263 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -199.563 Base-Backbone interact. energy: -0.575 local terms energy: -209.095063 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -58.251 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -625.906511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.906511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.906511 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -204.840 Base-Backbone interact. energy: -0.837 local terms energy: -210.032202 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -597.100193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100193 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -180.278 Base-Backbone interact. energy: -0.573 local terms energy: -180.124542 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -40.588 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -486.637201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637201 (E_RNA) where: Base-Base interactions energy: -323.183 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.749 local terms energy: -162.705640 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -32.520 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -427.702579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.702579 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -128.851 Base-Backbone interact. energy: 0.985 local terms energy: -170.553138 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -32.203 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -309.802944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.802944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.802944 (E_RNA) where: Base-Base interactions energy: -174.795 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.588 local terms energy: -134.419548 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -7.952 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -284.477423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.477423 (E_RNA) where: Base-Base interactions energy: -146.788 where: short stacking energy: -92.171 Base-Backbone interact. energy: -1.772 local terms energy: -135.917684 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -9.707 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -179.367739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.367739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.367739 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -55.922 Base-Backbone interact. energy: 2.382 local terms energy: -119.942944 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: 13.203 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -713.210119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.210119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.210119 (E_RNA) where: Base-Base interactions energy: -495.463 where: short stacking energy: -206.553 Base-Backbone interact. energy: -0.664 local terms energy: -217.082853 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -61.257 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: 183 Temperature: 0.950000 Total energy: -675.611193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.611193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.611193 (E_RNA) where: Base-Base interactions energy: -462.799 where: short stacking energy: -181.685 Base-Backbone interact. energy: 0.078 local terms energy: -212.890353 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -59.876 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -633.905644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.905644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.905644 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -194.432 Base-Backbone interact. energy: 0.059 local terms energy: -213.380105 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -617.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433409 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -203.913 Base-Backbone interact. energy: -0.228 local terms energy: -210.877920 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -59.531 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -585.217126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217126 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -181.463 Base-Backbone interact. energy: -0.187 local terms energy: -180.429509 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -52.471 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -505.881997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.881997 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -151.572 Base-Backbone interact. energy: -3.030 local terms energy: -181.990255 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -43.975 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -414.474422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.474422 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.240 local terms energy: -151.895301 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -36.104 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: 183 Temperature: 1.250000 Total energy: -299.164168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164168 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -94.747 Base-Backbone interact. energy: 1.168 local terms energy: -127.273463 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -9.620 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -253.934273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.934273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.934273 (E_RNA) where: Base-Base interactions energy: -119.888 where: short stacking energy: -71.185 Base-Backbone interact. energy: 0.448 local terms energy: -134.493690 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -3.350 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -192.591823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.591823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591823 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -63.727 Base-Backbone interact. energy: 0.356 local terms energy: -123.571247 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -5.216 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -729.047618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.047618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.047618 (E_RNA) where: Base-Base interactions energy: -510.004 where: short stacking energy: -209.152 Base-Backbone interact. energy: -1.332 local terms energy: -217.712192 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -60.626 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -651.667670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.667670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.667670 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -171.571 Base-Backbone interact. energy: -3.209 local terms energy: -207.408662 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -49.668 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -648.925848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.925848 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -216.744 Base-Backbone interact. energy: -0.258 local terms energy: -218.578263 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -66.095 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -615.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.610881 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -185.607 Base-Backbone interact. energy: 3.586 local terms energy: -197.548069 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.343 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -581.358229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358229 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -162.600 Base-Backbone interact. energy: 0.771 local terms energy: -191.370823 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -45.404 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -498.563076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563076 (E_RNA) where: Base-Base interactions energy: -324.498 where: short stacking energy: -138.818 Base-Backbone interact. energy: -3.631 local terms energy: -170.433672 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -34.848 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -439.221711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221711 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.213 local terms energy: -183.694479 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.121 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -276.480892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.480892 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -79.710 Base-Backbone interact. energy: 4.617 local terms energy: -140.602045 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.631 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: 184 Temperature: 1.300000 Total energy: -253.837446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.837446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.837446 (E_RNA) where: Base-Base interactions energy: -134.641 where: short stacking energy: -75.103 Base-Backbone interact. energy: -1.743 local terms energy: -117.453389 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -12.612 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -190.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868470 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.277 local terms energy: -127.148365 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -4.268 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -719.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.713695 (E_RNA) where: Base-Base interactions energy: -499.778 where: short stacking energy: -215.014 Base-Backbone interact. energy: 0.274 local terms energy: -220.209817 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -670.283677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.283677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283677 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -185.469 Base-Backbone interact. energy: -2.690 local terms energy: -206.936148 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -650.696048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.696048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.696048 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -222.190 Base-Backbone interact. energy: -0.030 local terms energy: -225.112557 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -65.217 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -626.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.289466 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -179.060 Base-Backbone interact. energy: 0.645 local terms energy: -197.333025 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -29.635 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -598.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306160 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -192.174 Base-Backbone interact. energy: -0.130 local terms energy: -181.514716 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -50.498 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -483.501490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.501490 (E_RNA) where: Base-Base interactions energy: -320.871 where: short stacking energy: -154.419 Base-Backbone interact. energy: 1.426 local terms energy: -164.057034 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -38.840 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -425.121500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.121500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.121500 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -135.266 Base-Backbone interact. energy: 2.021 local terms energy: -165.787312 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -30.941 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: 185 Temperature: 1.250000 Total energy: -289.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.791565 (E_RNA) where: Base-Base interactions energy: -157.545 where: short stacking energy: -89.699 Base-Backbone interact. energy: -1.766 local terms energy: -130.480556 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -12.787 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -254.121053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.121053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.121053 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -70.713 Base-Backbone interact. energy: -1.229 local terms energy: -125.242407 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -7.179 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -184.289289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.289289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.289289 (E_RNA) where: Base-Base interactions energy: -62.226 where: short stacking energy: -50.538 Base-Backbone interact. energy: 0.373 local terms energy: -122.435987 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -30.700 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -714.229898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.229898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.229898 (E_RNA) where: Base-Base interactions energy: -483.086 where: short stacking energy: -201.762 Base-Backbone interact. energy: -2.215 local terms energy: -228.929092 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -34.841 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: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -682.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.927036 (E_RNA) where: Base-Base interactions energy: -463.174 where: short stacking energy: -200.456 Base-Backbone interact. energy: -1.425 local terms energy: -218.327569 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -59.793 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -635.203262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.203262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.203262 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -185.294 Base-Backbone interact. energy: -1.015 local terms energy: -195.471122 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -56.208 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: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -639.072335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.072335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.072335 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -212.658 Base-Backbone interact. energy: -0.531 local terms energy: -212.120017 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -69.476 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -617.824442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824442 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.973 local terms energy: -192.579799 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -26.710 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -497.809194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809194 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -141.066 Base-Backbone interact. energy: -1.489 local terms energy: -168.749300 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -427.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.983896 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -126.772 Base-Backbone interact. energy: 0.859 local terms energy: -162.212162 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -34.550 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -308.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.045944 (E_RNA) where: Base-Base interactions energy: -156.000 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.340 local terms energy: -151.705980 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -16.248 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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -246.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.378393 (E_RNA) where: Base-Base interactions energy: -130.678 where: short stacking energy: -86.898 Base-Backbone interact. energy: -1.676 local terms energy: -114.023715 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -1.370 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -172.440480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.440480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.440480 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -47.557 Base-Backbone interact. energy: -0.060 local terms energy: -123.171859 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: 2.029 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -717.535939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.535939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.535939 (E_RNA) where: Base-Base interactions energy: -499.721 where: short stacking energy: -200.471 Base-Backbone interact. energy: -1.474 local terms energy: -216.340438 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -683.475195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.475195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.475195 (E_RNA) where: Base-Base interactions energy: -473.253 where: short stacking energy: -195.866 Base-Backbone interact. energy: -1.468 local terms energy: -208.753847 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -60.455 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -635.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.662856 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -191.793 Base-Backbone interact. energy: -1.262 local terms energy: -209.993501 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -55.437 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -624.619140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.619140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619140 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -195.948 Base-Backbone interact. energy: -0.099 local terms energy: -215.409935 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -54.394 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -632.141191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141191 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -196.348 Base-Backbone interact. energy: 0.158 local terms energy: -197.495947 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -58.857 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -501.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.183314 (E_RNA) where: Base-Base interactions energy: -342.792 where: short stacking energy: -155.317 Base-Backbone interact. energy: 0.697 local terms energy: -159.088185 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -36.286 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -431.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.294252 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -136.198 Base-Backbone interact. energy: -1.740 local terms energy: -161.226250 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -32.147 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -321.571495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571495 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -91.763 Base-Backbone interact. energy: 0.191 local terms energy: -139.805077 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -20.593 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -238.304421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.304421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304421 (E_RNA) where: Base-Base interactions energy: -120.822 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.235 local terms energy: -117.247779 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -15.927 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -196.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.194281 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -59.403 Base-Backbone interact. energy: 0.392 local terms energy: -127.420420 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -714.405902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.405902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.405902 (E_RNA) where: Base-Base interactions energy: -505.350 where: short stacking energy: -203.579 Base-Backbone interact. energy: -0.269 local terms energy: -208.786536 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -669.119749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.119749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.119749 (E_RNA) where: Base-Base interactions energy: -462.738 where: short stacking energy: -200.693 Base-Backbone interact. energy: 0.025 local terms energy: -206.406603 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -60.336 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -622.762933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.762933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.762933 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -188.997 Base-Backbone interact. energy: -1.221 local terms energy: -214.162034 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -61.545 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -633.784063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.784063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.784063 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -204.772 Base-Backbone interact. energy: -1.334 local terms energy: -214.186317 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -58.627 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.776386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776386 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -181.784 Base-Backbone interact. energy: -0.364 local terms energy: -208.701602 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -29.646 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -514.626361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626361 (E_RNA) where: Base-Base interactions energy: -337.477 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.225 local terms energy: -176.924706 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -37.874 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -416.692172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.692172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.692172 (E_RNA) where: Base-Base interactions energy: -255.535 where: short stacking energy: -142.860 Base-Backbone interact. energy: -1.662 local terms energy: -159.495152 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -30.797 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -307.563266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.563266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.563266 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -75.690 Base-Backbone interact. energy: 1.580 local terms energy: -148.780179 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -13.360 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: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -241.161840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161840 (E_RNA) where: Base-Base interactions energy: -107.841 where: short stacking energy: -62.441 Base-Backbone interact. energy: -2.199 local terms energy: -131.121915 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: 2.815 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -243.722032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.722032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.722032 (E_RNA) where: Base-Base interactions energy: -118.005 where: short stacking energy: -69.820 Base-Backbone interact. energy: 3.034 local terms energy: -128.751471 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -8.709 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -733.043941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.043941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.043941 (E_RNA) where: Base-Base interactions energy: -509.024 where: short stacking energy: -214.741 Base-Backbone interact. energy: -1.989 local terms energy: -222.031190 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -678.502328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.502328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.502328 (E_RNA) where: Base-Base interactions energy: -464.060 where: short stacking energy: -210.315 Base-Backbone interact. energy: -1.747 local terms energy: -212.695186 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -61.436 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -620.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.222107 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -181.764 Base-Backbone interact. energy: -0.150 local terms energy: -200.175521 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -650.996016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.996016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.996016 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -207.635 Base-Backbone interact. energy: -0.559 local terms energy: -216.986854 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -60.282 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143458 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -161.416 Base-Backbone interact. energy: -1.053 local terms energy: -197.296313 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -42.909 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -510.794476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.794476 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -156.484 Base-Backbone interact. energy: -1.161 local terms energy: -175.695248 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -386.229427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.229427 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.503 local terms energy: -143.787756 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -325.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531353 (E_RNA) where: Base-Base interactions energy: -202.683 where: short stacking energy: -92.938 Base-Backbone interact. energy: 1.934 local terms energy: -124.782733 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -10.312 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -263.214642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.214642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.214642 (E_RNA) where: Base-Base interactions energy: -137.001 where: short stacking energy: -74.222 Base-Backbone interact. energy: -1.907 local terms energy: -124.306350 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: 0.099 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -178.102219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.102219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.102219 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -61.206 Base-Backbone interact. energy: -0.577 local terms energy: -105.984537 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -18.212 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -731.586443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.586443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.586443 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -211.345 Base-Backbone interact. energy: -1.178 local terms energy: -235.251700 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -63.383 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -669.568869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.568869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.568869 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -205.110 Base-Backbone interact. energy: -1.562 local terms energy: -222.939217 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -63.962 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -670.653182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.653182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.653182 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -215.016 Base-Backbone interact. energy: -1.048 local terms energy: -220.083490 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.853 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -597.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039305 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.145 local terms energy: -191.600156 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -49.349 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -500.631235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631235 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.877 local terms energy: -171.476559 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -40.530 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -568.882099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.882099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882099 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.628 local terms energy: -184.355055 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -43.531 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -362.432096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432096 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -126.144 Base-Backbone interact. energy: -0.270 local terms energy: -139.249090 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -399.693872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.693872 (E_RNA) where: Base-Base interactions energy: -233.095 where: short stacking energy: -112.912 Base-Backbone interact. energy: 0.248 local terms energy: -166.846669 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -29.734 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -200.837088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.837088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.837088 (E_RNA) where: Base-Base interactions energy: -77.209 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.557 local terms energy: -123.070464 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -12.557 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: 190 Temperature: 1.350000 Total energy: -210.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.222596 (E_RNA) where: Base-Base interactions energy: -93.606 where: short stacking energy: -53.120 Base-Backbone interact. energy: 0.076 local terms energy: -116.692278 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 1.940 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -725.194524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.194524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.194524 (E_RNA) where: Base-Base interactions energy: -517.258 where: short stacking energy: -213.466 Base-Backbone interact. energy: -1.695 local terms energy: -206.242103 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.723 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -678.155555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.155555 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -214.528 Base-Backbone interact. energy: -1.244 local terms energy: -228.501005 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -68.003 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -659.171722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.171722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171722 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -213.519 Base-Backbone interact. energy: -0.184 local terms energy: -212.850167 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -59.039 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -617.028574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.028574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.028574 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -183.010 Base-Backbone interact. energy: -1.040 local terms energy: -203.558103 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -60.846 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -509.865555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865555 (E_RNA) where: Base-Base interactions energy: -341.403 where: short stacking energy: -155.076 Base-Backbone interact. energy: -1.827 local terms energy: -166.635866 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -35.079 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -565.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315541 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.499 local terms energy: -182.052751 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.355 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: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -379.535225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.535225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.535225 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.304 local terms energy: -147.415329 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -28.774 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -391.639110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.639110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.639110 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -112.326 Base-Backbone interact. energy: -1.466 local terms energy: -162.281742 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -23.431 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -187.988931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.988931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.988931 (E_RNA) where: Base-Base interactions energy: -70.623 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.183 local terms energy: -117.182015 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -4.635 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -183.687808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.687808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.687808 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.404 local terms energy: -111.175743 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: 8.349 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -726.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.447658 (E_RNA) where: Base-Base interactions energy: -508.875 where: short stacking energy: -219.164 Base-Backbone interact. energy: -1.666 local terms energy: -215.907288 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -62.374 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -687.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632576 (E_RNA) where: Base-Base interactions energy: -445.733 where: short stacking energy: -220.928 Base-Backbone interact. energy: -0.887 local terms energy: -241.012709 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -67.156 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -664.214241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.214241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.214241 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -204.918 Base-Backbone interact. energy: 1.570 local terms energy: -221.181309 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -63.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -625.589222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.589222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.589222 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -184.929 Base-Backbone interact. energy: 2.289 local terms energy: -203.759551 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -61.132 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -566.838292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838292 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -173.404 Base-Backbone interact. energy: 1.184 local terms energy: -195.561505 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -48.064 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -516.521576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.521576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521576 (E_RNA) where: Base-Base interactions energy: -336.337 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.521 local terms energy: -180.705336 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -42.540 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -403.776367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.776367 (E_RNA) where: Base-Base interactions energy: -238.919 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.345 local terms energy: -164.513024 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.435 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -334.409839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.409839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.409839 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.375 local terms energy: -119.218023 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -20.908 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -196.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487232 (E_RNA) where: Base-Base interactions energy: -67.406 where: short stacking energy: -66.265 Base-Backbone interact. energy: 0.239 local terms energy: -129.320484 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -5.371 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -184.626257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.626257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.626257 (E_RNA) where: Base-Base interactions energy: -74.498 where: short stacking energy: -69.532 Base-Backbone interact. energy: -0.225 local terms energy: -109.903650 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -712.344413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.344413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.344413 (E_RNA) where: Base-Base interactions energy: -498.847 where: short stacking energy: -207.304 Base-Backbone interact. energy: -2.684 local terms energy: -210.813540 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -671.153232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.153232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.153232 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -201.494 Base-Backbone interact. energy: 2.447 local terms energy: -229.711662 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -60.613 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -659.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.947654 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -212.623 Base-Backbone interact. energy: -1.411 local terms energy: -216.098342 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -60.787 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -646.537909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.537909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.537909 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -195.676 Base-Backbone interact. energy: -0.788 local terms energy: -198.009314 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -58.332 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -570.969378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969378 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -177.392 Base-Backbone interact. energy: 0.273 local terms energy: -197.435329 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -52.057 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -497.187487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.187487 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -153.637 Base-Backbone interact. energy: 1.176 local terms energy: -156.311835 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -34.673 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -368.619732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619732 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -117.268 Base-Backbone interact. energy: 0.104 local terms energy: -170.797613 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -29.212 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -339.660948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.660948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.660948 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -104.340 Base-Backbone interact. energy: -2.296 local terms energy: -144.932830 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -16.228 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -226.795758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.795758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795758 (E_RNA) where: Base-Base interactions energy: -96.417 where: short stacking energy: -63.297 Base-Backbone interact. energy: -1.828 local terms energy: -128.550534 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -7.176 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -210.152630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152630 (E_RNA) where: Base-Base interactions energy: -73.883 where: short stacking energy: -64.781 Base-Backbone interact. energy: 0.616 local terms energy: -136.886323 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -4.021 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -722.275588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.275588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275588 (E_RNA) where: Base-Base interactions energy: -496.795 where: short stacking energy: -191.538 Base-Backbone interact. energy: -0.896 local terms energy: -224.584487 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -688.039263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.039263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.039263 (E_RNA) where: Base-Base interactions energy: -461.180 where: short stacking energy: -205.913 Base-Backbone interact. energy: -0.004 local terms energy: -226.855034 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -62.748 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -662.083761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.083761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.083761 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -204.217 Base-Backbone interact. energy: -0.130 local terms energy: -211.780669 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -62.027 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -626.144881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.144881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.144881 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -197.831 Base-Backbone interact. energy: -1.105 local terms energy: -202.549263 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -53.147 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -571.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281881 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.631 local terms energy: -197.388581 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -45.505 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -499.531716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531716 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.610 local terms energy: -174.688289 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -36.326 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -365.889136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.889136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889136 (E_RNA) where: Base-Base interactions energy: -218.354 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.571 local terms energy: -146.963806 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -20.411 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -394.221988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.221988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221988 (E_RNA) where: Base-Base interactions energy: -234.283 where: short stacking energy: -112.826 Base-Backbone interact. energy: 1.605 local terms energy: -161.543990 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -23.060 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -206.478085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.478085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.478085 (E_RNA) where: Base-Base interactions energy: -84.980 where: short stacking energy: -73.664 Base-Backbone interact. energy: -1.626 local terms energy: -119.872244 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -10.293 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -191.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.544500 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.843 local terms energy: -123.667850 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -721.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.512132 (E_RNA) where: Base-Base interactions energy: -505.210 where: short stacking energy: -208.517 Base-Backbone interact. energy: -1.501 local terms energy: -214.800846 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -662.623405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.623405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.623405 (E_RNA) where: Base-Base interactions energy: -454.011 where: short stacking energy: -219.092 Base-Backbone interact. energy: -0.381 local terms energy: -208.231515 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -61.879 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -663.082106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.082106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082106 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -200.812 Base-Backbone interact. energy: -0.698 local terms energy: -216.911765 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -65.959 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -629.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613696 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -213.522 Base-Backbone interact. energy: 0.508 local terms energy: -195.612614 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -55.129 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292768 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -182.599 Base-Backbone interact. energy: 0.415 local terms energy: -193.264275 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -512.577197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577197 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -158.913 Base-Backbone interact. energy: 1.265 local terms energy: -166.012708 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -30.755 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -361.965831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.965831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.965831 (E_RNA) where: Base-Base interactions energy: -206.519 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.945 local terms energy: -154.501741 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -363.997610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.997610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.997610 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -109.280 Base-Backbone interact. energy: -1.327 local terms energy: -153.187885 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -19.567 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -218.430318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.430318 (E_RNA) where: Base-Base interactions energy: -88.804 where: short stacking energy: -61.828 Base-Backbone interact. energy: 0.444 local terms energy: -130.070079 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -4.685 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -197.032343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.032343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.032343 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -51.520 Base-Backbone interact. energy: 2.120 local terms energy: -123.557906 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -679.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.447322 (E_RNA) where: Base-Base interactions energy: -450.310 where: short stacking energy: -204.465 Base-Backbone interact. energy: 0.142 local terms energy: -229.279920 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -62.810 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -707.508001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.508001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.508001 (E_RNA) where: Base-Base interactions energy: -496.402 where: short stacking energy: -215.561 Base-Backbone interact. energy: -0.571 local terms energy: -210.534747 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -62.240 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -651.790771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.790771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.790771 (E_RNA) where: Base-Base interactions energy: -450.221 where: short stacking energy: -196.021 Base-Backbone interact. energy: -1.642 local terms energy: -199.927709 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -56.182 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -628.011851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.011851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.011851 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -210.637 Base-Backbone interact. energy: -0.451 local terms energy: -210.002094 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -61.022 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -591.601377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601377 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -189.151 Base-Backbone interact. energy: -0.277 local terms energy: -195.361366 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -52.024 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -490.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098763 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -153.663 Base-Backbone interact. energy: 0.321 local terms energy: -173.994526 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -39.265 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -405.276684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.276684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276684 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.294 local terms energy: -176.847597 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -347.885027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.885027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.885027 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -92.486 Base-Backbone interact. energy: -2.990 local terms energy: -149.187409 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -11.322 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -189.251569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.251569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.251569 (E_RNA) where: Base-Base interactions energy: -63.068 where: short stacking energy: -57.171 Base-Backbone interact. energy: -1.082 local terms energy: -125.101849 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -0.739 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -178.882931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.882931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.882931 (E_RNA) where: Base-Base interactions energy: -52.234 where: short stacking energy: -42.791 Base-Backbone interact. energy: -1.209 local terms energy: -125.440247 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: 4.244 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -689.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.133406 (E_RNA) where: Base-Base interactions energy: -467.797 where: short stacking energy: -216.130 Base-Backbone interact. energy: -0.645 local terms energy: -220.691639 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -64.714 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -694.628747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.628747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.628747 (E_RNA) where: Base-Base interactions energy: -479.301 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.772 local terms energy: -214.556153 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -654.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.725487 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -194.846 Base-Backbone interact. energy: 0.374 local terms energy: -217.916927 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -59.227 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -607.594314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594314 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -194.013 Base-Backbone interact. energy: -1.349 local terms energy: -200.651665 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -57.192 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -562.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849501 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -168.559 Base-Backbone interact. energy: -1.901 local terms energy: -187.267923 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -45.539 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -498.909853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.909853 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -158.961 Base-Backbone interact. energy: -1.212 local terms energy: -164.201819 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -31.023 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -414.638410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.638410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.638410 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -121.062 Base-Backbone interact. energy: -0.839 local terms energy: -170.821479 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -370.587428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.587428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.587428 (E_RNA) where: Base-Base interactions energy: -205.734 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.311 local terms energy: -164.542494 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -28.442 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -201.455948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.455948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.455948 (E_RNA) where: Base-Base interactions energy: -79.780 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.622 local terms energy: -121.053658 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -5.159 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -183.523327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.523327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.523327 (E_RNA) where: Base-Base interactions energy: -60.138 where: short stacking energy: -51.744 Base-Backbone interact. energy: -0.873 local terms energy: -122.511559 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: 1.998 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -681.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.253235 (E_RNA) where: Base-Base interactions energy: -463.763 where: short stacking energy: -198.066 Base-Backbone interact. energy: -1.303 local terms energy: -216.186635 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -706.408724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.408724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.408724 (E_RNA) where: Base-Base interactions energy: -497.668 where: short stacking energy: -222.159 Base-Backbone interact. energy: 0.045 local terms energy: -208.785547 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -61.489 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -639.646176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.646176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.646176 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -204.129 Base-Backbone interact. energy: -0.813 local terms energy: -226.431130 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -65.228 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -647.798690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.798690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798690 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -192.953 Base-Backbone interact. energy: -1.289 local terms energy: -203.691854 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -53.386 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.418638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418638 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -156.340 Base-Backbone interact. energy: 0.564 local terms energy: -189.440704 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -481.382342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382342 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -137.516 Base-Backbone interact. energy: 0.336 local terms energy: -166.783489 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -28.747 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -427.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.568425 (E_RNA) where: Base-Base interactions energy: -279.497 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.269 local terms energy: -147.801873 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -361.801356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.801356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.801356 (E_RNA) where: Base-Base interactions energy: -231.619 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.919 local terms energy: -129.263443 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -18.382 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -202.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.631290 (E_RNA) where: Base-Base interactions energy: -78.918 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.286 local terms energy: -123.426978 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -1.900 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -178.579107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.579107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.579107 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.416 local terms energy: -125.222944 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: 6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -692.878314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.878314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.878314 (E_RNA) where: Base-Base interactions energy: -466.992 where: short stacking energy: -215.221 Base-Backbone interact. energy: -0.646 local terms energy: -225.240044 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -33.150 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -691.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.898439 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -206.817 Base-Backbone interact. energy: 1.509 local terms energy: -211.410493 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -59.178 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -653.912740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.912740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.912740 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -207.027 Base-Backbone interact. energy: -0.590 local terms energy: -226.369269 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -64.937 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.622626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622626 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.547 local terms energy: -203.112349 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -598.200390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200390 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.502 local terms energy: -194.360545 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -507.075712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.075712 (E_RNA) where: Base-Base interactions energy: -316.498 where: short stacking energy: -146.305 Base-Backbone interact. energy: 0.307 local terms energy: -190.884802 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -40.942 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -423.077686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.077686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077686 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.839 local terms energy: -167.599891 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -33.774 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: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -383.953712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.953712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953712 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -123.394 Base-Backbone interact. energy: 0.608 local terms energy: -144.128633 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -37.987 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -209.964329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.964329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.964329 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.375 local terms energy: -129.439363 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -11.010 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -198.331030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.331030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.331030 (E_RNA) where: Base-Base interactions energy: -91.859 where: short stacking energy: -69.183 Base-Backbone interact. energy: 3.285 local terms energy: -109.756848 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -704.904973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.904973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.904973 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.326 local terms energy: -229.491435 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -61.853 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -666.357492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.357492 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -210.295 Base-Backbone interact. energy: 0.286 local terms energy: -213.559789 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -28.448 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -630.247700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.247700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.247700 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -193.394 Base-Backbone interact. energy: 0.125 local terms energy: -212.684376 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -55.459 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -631.918445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.918445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.918445 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -208.409 Base-Backbone interact. energy: -0.129 local terms energy: -211.617669 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -632.254827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.254827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.254827 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -181.896 Base-Backbone interact. energy: -2.076 local terms energy: -204.887784 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.550 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -520.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082720 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -168.614 Base-Backbone interact. energy: -1.212 local terms energy: -181.775039 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -39.694 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: 200 Temperature: 1.200000 Total energy: -411.298625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.298625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.298625 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -131.125 Base-Backbone interact. energy: 0.057 local terms energy: -152.717998 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -29.539 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -444.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.155450 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.110 local terms energy: -152.507537 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -191.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.986432 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.246 local terms energy: -133.215312 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -17.362 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -175.375284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.375284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.375284 (E_RNA) where: Base-Base interactions energy: -71.619 where: short stacking energy: -56.464 Base-Backbone interact. energy: -1.492 local terms energy: -102.264901 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -712.916024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.916024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.916024 (E_RNA) where: Base-Base interactions energy: -500.244 where: short stacking energy: -218.693 Base-Backbone interact. energy: -2.029 local terms energy: -210.642791 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -672.607954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.607954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.607954 (E_RNA) where: Base-Base interactions energy: -459.444 where: short stacking energy: -208.823 Base-Backbone interact. energy: 1.481 local terms energy: -214.644888 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -63.078 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -639.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.684552 (E_RNA) where: Base-Base interactions energy: -449.324 where: short stacking energy: -190.228 Base-Backbone interact. energy: -0.112 local terms energy: -190.249031 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.253 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -637.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.607493 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -175.330 Base-Backbone interact. energy: 0.018 local terms energy: -183.117667 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -43.327 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -606.699031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699031 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.459 local terms energy: -209.016809 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -61.209 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -425.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.315228 (E_RNA) where: Base-Base interactions energy: -256.027 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.397 local terms energy: -169.684857 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -33.006 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -481.841470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.841470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.841470 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.561 local terms energy: -178.431927 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -30.999 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -379.264682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264682 (E_RNA) where: Base-Base interactions energy: -224.860 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.661 local terms energy: -153.743947 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -22.416 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -259.260936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.260936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.260936 (E_RNA) where: Base-Base interactions energy: -129.041 where: short stacking energy: -78.021 Base-Backbone interact. energy: 1.243 local terms energy: -131.463651 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -17.525 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -175.679511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.679511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.679511 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.758 local terms energy: -107.911282 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -712.438016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438016 (E_RNA) where: Base-Base interactions energy: -492.635 where: short stacking energy: -208.169 Base-Backbone interact. energy: -0.519 local terms energy: -219.284542 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -63.822 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: 202 Temperature: 0.950000 Total energy: -679.415871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.415871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.415871 (E_RNA) where: Base-Base interactions energy: -469.939 where: short stacking energy: -217.867 Base-Backbone interact. energy: 0.857 local terms energy: -210.333071 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -61.869 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -651.219556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.219556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.219556 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -192.607 Base-Backbone interact. energy: 0.776 local terms energy: -208.377289 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -50.889 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -624.587384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.587384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.587384 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -190.260 Base-Backbone interact. energy: -0.760 local terms energy: -207.452914 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -57.696 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -610.428650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428650 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.357 local terms energy: -182.457491 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -433.587599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.587599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.587599 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -159.619 Base-Backbone interact. energy: 0.048 local terms energy: -172.437172 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -38.148 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -497.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072782 (E_RNA) where: Base-Base interactions energy: -317.946 where: short stacking energy: -158.368 Base-Backbone interact. energy: -1.057 local terms energy: -178.069924 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -36.933 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: 202 Temperature: 1.250000 Total energy: -420.985163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.985163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.985163 (E_RNA) where: Base-Base interactions energy: -265.023 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.555 local terms energy: -155.406609 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -21.334 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -238.558639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.558639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.558639 (E_RNA) where: Base-Base interactions energy: -117.935 where: short stacking energy: -76.764 Base-Backbone interact. energy: -0.412 local terms energy: -120.211952 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -0.637 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -176.327636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.327636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.327636 (E_RNA) where: Base-Base interactions energy: -53.215 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.591 local terms energy: -122.521322 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -723.307303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.307303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.307303 (E_RNA) where: Base-Base interactions energy: -495.122 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.548 local terms energy: -227.637515 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -60.650 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -681.055486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.055486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.055486 (E_RNA) where: Base-Base interactions energy: -468.641 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.618 local terms energy: -211.796443 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -658.689898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.689898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.689898 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -195.962 Base-Backbone interact. energy: 0.429 local terms energy: -212.554657 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -57.612 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -627.028439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.028439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.028439 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -198.028 Base-Backbone interact. energy: -0.129 local terms energy: -221.287570 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -62.461 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -600.037269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037269 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -195.724 Base-Backbone interact. energy: -1.325 local terms energy: -196.069367 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -47.018 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -519.031766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.031766 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.679 local terms energy: -178.608902 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -43.316 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -434.037124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037124 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -123.839 Base-Backbone interact. energy: -0.930 local terms energy: -167.918524 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -30.125 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -395.789864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789864 (E_RNA) where: Base-Base interactions energy: -228.894 where: short stacking energy: -118.522 Base-Backbone interact. energy: -1.063 local terms energy: -165.833061 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -24.736 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -239.759881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.759881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.759881 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -69.257 Base-Backbone interact. energy: -1.485 local terms energy: -127.092845 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -0.555 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -190.706984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.706984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.706984 (E_RNA) where: Base-Base interactions energy: -79.375 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.709 local terms energy: -110.623396 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: 3.711 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -724.369684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.369684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.369684 (E_RNA) where: Base-Base interactions energy: -505.584 where: short stacking energy: -210.024 Base-Backbone interact. energy: -0.815 local terms energy: -217.970583 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -672.078330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.078330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.078330 (E_RNA) where: Base-Base interactions energy: -450.903 where: short stacking energy: -212.902 Base-Backbone interact. energy: -0.287 local terms energy: -220.888548 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -64.677 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -654.218084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.218084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.218084 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -180.723 Base-Backbone interact. energy: -1.510 local terms energy: -205.290602 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -55.125 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -634.456375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.456375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.456375 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -205.739 Base-Backbone interact. energy: -0.479 local terms energy: -224.080878 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -33.888 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -579.381729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381729 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -170.049 Base-Backbone interact. energy: 1.473 local terms energy: -192.220425 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -46.576 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -506.834696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834696 (E_RNA) where: Base-Base interactions energy: -323.548 where: short stacking energy: -140.315 Base-Backbone interact. energy: -2.340 local terms energy: -180.946328 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -37.179 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -411.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.404846 (E_RNA) where: Base-Base interactions energy: -259.918 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.448 local terms energy: -151.038691 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -27.746 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -401.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.184584 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.656 local terms energy: -163.358724 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -25.604 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -203.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875068 (E_RNA) where: Base-Base interactions energy: -71.882 where: short stacking energy: -63.897 Base-Backbone interact. energy: 1.935 local terms energy: -133.927460 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -5.618 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -177.908486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.908486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.908486 (E_RNA) where: Base-Base interactions energy: -64.878 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.554 local terms energy: -112.476135 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: 7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -723.656129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.656129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.656129 (E_RNA) where: Base-Base interactions energy: -500.835 where: short stacking energy: -211.154 Base-Backbone interact. energy: -1.668 local terms energy: -221.153427 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -58.035 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -667.900527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.900527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.900527 (E_RNA) where: Base-Base interactions energy: -455.793 where: short stacking energy: -183.479 Base-Backbone interact. energy: -2.622 local terms energy: -209.485310 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -633.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.745130 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -178.718 Base-Backbone interact. energy: -0.976 local terms energy: -210.994116 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -51.477 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -648.586680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.586680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.586680 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -210.432 Base-Backbone interact. energy: -0.137 local terms energy: -200.312171 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -558.210996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210996 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.037 local terms energy: -191.482513 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.218 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -529.744749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.744749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744749 (E_RNA) where: Base-Base interactions energy: -351.106 where: short stacking energy: -152.380 Base-Backbone interact. energy: -3.984 local terms energy: -174.654954 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -424.916331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.916331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.916331 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.872 local terms energy: -160.591949 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -36.094 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: 205 Temperature: 1.250000 Total energy: -410.411000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.411000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.411000 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.558 local terms energy: -158.233381 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -26.062 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -199.252452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.252452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.252452 (E_RNA) where: Base-Base interactions energy: -80.955 where: short stacking energy: -79.681 Base-Backbone interact. energy: 1.375 local terms energy: -119.672543 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -199.392679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.392679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.392679 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -60.061 Base-Backbone interact. energy: -1.490 local terms energy: -123.125306 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: 4.125 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -735.829957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.829957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.829957 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -222.961 Base-Backbone interact. energy: -1.604 local terms energy: -216.363533 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -65.749 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -689.328314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.328314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.328314 (E_RNA) where: Base-Base interactions energy: -477.214 where: short stacking energy: -190.394 Base-Backbone interact. energy: -1.424 local terms energy: -210.691117 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -656.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.515383 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -215.907 Base-Backbone interact. energy: -0.629 local terms energy: -221.095699 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -632.516785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.516785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.516785 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -188.522 Base-Backbone interact. energy: -0.659 local terms energy: -213.983273 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -55.384 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -571.242601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242601 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.234 local terms energy: -188.898166 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.286 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: 206 Temperature: 1.150000 Total energy: -506.601601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601601 (E_RNA) where: Base-Base interactions energy: -330.090 where: short stacking energy: -160.975 Base-Backbone interact. energy: -1.438 local terms energy: -175.073884 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -40.949 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -377.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190117 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -120.330 Base-Backbone interact. energy: 0.125 local terms energy: -146.227797 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -402.320248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.320248 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.591 local terms energy: -138.216401 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.928 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -193.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.449489 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.581 local terms energy: -131.803459 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -4.580 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -179.833784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.833784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.833784 (E_RNA) where: Base-Base interactions energy: -72.650 where: short stacking energy: -62.710 Base-Backbone interact. energy: -0.358 local terms energy: -106.825159 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -722.810496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.810496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.810496 (E_RNA) where: Base-Base interactions energy: -499.221 where: short stacking energy: -210.257 Base-Backbone interact. energy: -1.070 local terms energy: -222.518832 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -60.885 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -685.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.912898 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -191.275 Base-Backbone interact. energy: -1.583 local terms energy: -206.407660 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -53.942 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -625.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.860366 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -190.989 Base-Backbone interact. energy: -0.044 local terms energy: -203.387015 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -53.219 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -633.553594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.553594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.553594 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -190.709 Base-Backbone interact. energy: -0.584 local terms energy: -199.182144 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -56.537 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.860329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860329 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -178.427 Base-Backbone interact. energy: 1.687 local terms energy: -187.262346 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.853 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -505.357337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357337 (E_RNA) where: Base-Base interactions energy: -334.875 where: short stacking energy: -146.535 Base-Backbone interact. energy: 0.377 local terms energy: -170.858469 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -35.126 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -431.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.593295 (E_RNA) where: Base-Base interactions energy: -265.438 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.464 local terms energy: -165.691657 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.299 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -400.626804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.626804 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.276 local terms energy: -154.993640 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -32.185 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -211.538000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.538000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.538000 (E_RNA) where: Base-Base interactions energy: -74.661 where: short stacking energy: -69.631 Base-Backbone interact. energy: 0.704 local terms energy: -137.580679 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -10.934 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -185.142330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.142330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.142330 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.673 local terms energy: -100.516224 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: 9.426 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -718.187686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.187686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.187686 (E_RNA) where: Base-Base interactions energy: -502.473 where: short stacking energy: -212.874 Base-Backbone interact. energy: 2.043 local terms energy: -217.757690 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -63.638 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -652.325952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.325952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.325952 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -171.824 Base-Backbone interact. energy: -1.309 local terms energy: -215.419114 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -53.102 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -653.217603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.217603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.217603 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -219.133 Base-Backbone interact. energy: -0.127 local terms energy: -213.687275 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -62.495 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -634.294782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.294782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294782 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -201.266 Base-Backbone interact. energy: -0.725 local terms energy: -199.064554 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -598.395919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395919 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -183.816 Base-Backbone interact. energy: -1.289 local terms energy: -200.695836 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -54.212 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532906 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.698 local terms energy: -173.673305 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -32.510 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -415.495119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.495119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.495119 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.345 local terms energy: -168.305435 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -13.538 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -400.408011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.408011 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -118.085 Base-Backbone interact. energy: 1.694 local terms energy: -158.239363 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -18.494 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -214.367058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.367058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.367058 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -58.851 Base-Backbone interact. energy: 1.648 local terms energy: -109.985929 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: 4.679 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -181.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.189913 (E_RNA) where: Base-Base interactions energy: -79.320 where: short stacking energy: -59.113 Base-Backbone interact. energy: 1.526 local terms energy: -103.395731 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: 5.169 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -706.200953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.200953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.200953 (E_RNA) where: Base-Base interactions energy: -500.578 where: short stacking energy: -205.533 Base-Backbone interact. energy: -0.564 local terms energy: -205.058144 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -58.352 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -662.184253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.184253 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -209.078 Base-Backbone interact. energy: -0.269 local terms energy: -233.998221 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -624.493401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.493401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493401 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -177.723 Base-Backbone interact. energy: -0.957 local terms energy: -194.178058 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -50.822 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -626.867246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.867246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.867246 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -200.901 Base-Backbone interact. energy: 0.189 local terms energy: -208.455649 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -24.434 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -592.093740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093740 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -175.076 Base-Backbone interact. energy: 0.564 local terms energy: -206.407123 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -54.051 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -509.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.628647 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.252 local terms energy: -176.675936 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -401.138806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.138806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138806 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -110.780 Base-Backbone interact. energy: -1.972 local terms energy: -160.477319 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -396.543925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.543925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543925 (E_RNA) where: Base-Base interactions energy: -231.405 where: short stacking energy: -118.011 Base-Backbone interact. energy: -2.311 local terms energy: -162.827744 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -21.915 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: 209 Temperature: 1.300000 Total energy: -192.399077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.399077 (E_RNA) where: Base-Base interactions energy: -70.571 where: short stacking energy: -65.154 Base-Backbone interact. energy: -0.482 local terms energy: -121.345954 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -4.874 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -175.042161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.042161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.042161 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.620 local terms energy: -116.372422 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -695.609850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.609850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.609850 (E_RNA) where: Base-Base interactions energy: -489.506 where: short stacking energy: -222.504 Base-Backbone interact. energy: -1.182 local terms energy: -204.922730 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -66.763 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -660.675855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.675855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.675855 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -213.414 Base-Backbone interact. energy: -0.177 local terms energy: -222.697531 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -60.552 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -625.446825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.446825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446825 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -174.654 Base-Backbone interact. energy: -1.328 local terms energy: -207.194721 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -634.819508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.819508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.819508 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -204.105 Base-Backbone interact. energy: -0.469 local terms energy: -194.227229 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -59.233 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -589.520733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520733 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -187.467 Base-Backbone interact. energy: -1.169 local terms energy: -199.971611 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -57.182 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -522.927259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927259 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -153.312 Base-Backbone interact. energy: -1.257 local terms energy: -161.033434 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -29.516 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -407.723367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.723367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.723367 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -126.700 Base-Backbone interact. energy: -2.275 local terms energy: -178.805837 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -350.426675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.426675 (E_RNA) where: Base-Base interactions energy: -214.716 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.331 local terms energy: -135.378918 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -17.573 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -197.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.293915 (E_RNA) where: Base-Base interactions energy: -75.248 where: short stacking energy: -64.153 Base-Backbone interact. energy: 5.379 local terms energy: -127.425707 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -1.900 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -193.701451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.701451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.701451 (E_RNA) where: Base-Base interactions energy: -90.451 where: short stacking energy: -76.372 Base-Backbone interact. energy: 1.366 local terms energy: -104.617043 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -9.175 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -712.307746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.307746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.307746 (E_RNA) where: Base-Base interactions energy: -489.802 where: short stacking energy: -210.877 Base-Backbone interact. energy: -0.853 local terms energy: -221.652901 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -67.251 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -662.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.002165 (E_RNA) where: Base-Base interactions energy: -461.494 where: short stacking energy: -201.648 Base-Backbone interact. energy: -1.120 local terms energy: -199.388925 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -644.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.564708 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -205.072 Base-Backbone interact. energy: -1.179 local terms energy: -225.137697 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -65.745 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -630.634257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.634257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634257 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -183.491 Base-Backbone interact. energy: -0.313 local terms energy: -210.649950 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -53.426 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -604.282293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282293 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.870 local terms energy: -196.792624 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -46.286 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: 211 Temperature: 1.150000 Total energy: -502.997775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.997775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.997775 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.786 local terms energy: -167.268410 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -27.386 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -419.049644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.049644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.049644 (E_RNA) where: Base-Base interactions energy: -248.739 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.521 local terms energy: -169.789833 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -28.697 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -349.640610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.640610 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -93.115 Base-Backbone interact. energy: -0.631 local terms energy: -155.510640 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -17.245 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -223.700354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.700354 (E_RNA) where: Base-Base interactions energy: -93.690 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.161 local terms energy: -129.850054 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -12.121 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -183.824240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824240 (E_RNA) where: Base-Base interactions energy: -77.800 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.694 local terms energy: -105.329841 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -15.476 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -739.898426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.898426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.898426 (E_RNA) where: Base-Base interactions energy: -505.018 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.750 local terms energy: -234.130780 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -70.283 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -645.978103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.978103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.978103 (E_RNA) where: Base-Base interactions energy: -450.311 where: short stacking energy: -195.927 Base-Backbone interact. energy: -0.243 local terms energy: -195.424097 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -632.314290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.314290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.314290 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -212.814 Base-Backbone interact. energy: -0.030 local terms energy: -221.020033 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -616.257715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.257715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257715 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -187.927 Base-Backbone interact. energy: -0.847 local terms energy: -199.441772 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -53.194 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -593.064451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064451 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -168.854 Base-Backbone interact. energy: 0.436 local terms energy: -197.706147 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -49.920 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -550.068558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068558 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -157.944 Base-Backbone interact. energy: -1.771 local terms energy: -175.644736 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -423.395409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.395409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.395409 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.168 local terms energy: -160.018751 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -370.785301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785301 (E_RNA) where: Base-Base interactions energy: -214.743 where: short stacking energy: -109.163 Base-Backbone interact. energy: -1.083 local terms energy: -154.959800 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -26.615 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: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -201.632370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.632370 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.561 local terms energy: -127.927258 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: 9.293 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -209.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.426593 (E_RNA) where: Base-Base interactions energy: -93.217 where: short stacking energy: -57.679 Base-Backbone interact. energy: 1.053 local terms energy: -117.261981 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.777 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -735.994683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.994683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.994683 (E_RNA) where: Base-Base interactions energy: -516.770 where: short stacking energy: -224.677 Base-Backbone interact. energy: 0.778 local terms energy: -220.002644 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -647.547466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.547466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.547466 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.462 local terms energy: -212.512244 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -628.544926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.544926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.544926 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -204.254 Base-Backbone interact. energy: -0.267 local terms energy: -223.895126 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -56.300 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: 213 Temperature: 1.050000 Total energy: -580.969505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969505 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.233 local terms energy: -187.653101 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -598.132504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132504 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -184.856 Base-Backbone interact. energy: -0.129 local terms energy: -201.197974 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -554.480594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480594 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -160.065 Base-Backbone interact. energy: 0.618 local terms energy: -180.704968 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -413.031693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.031693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.031693 (E_RNA) where: Base-Base interactions energy: -240.182 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.083 local terms energy: -172.766116 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -33.836 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -380.244820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.244820 (E_RNA) where: Base-Base interactions energy: -238.863 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.358 local terms energy: -141.023976 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.035 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -210.160039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.160039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.160039 (E_RNA) where: Base-Base interactions energy: -100.500 where: short stacking energy: -65.056 Base-Backbone interact. energy: 6.470 local terms energy: -116.130378 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: 2.278 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -183.690360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.690360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.690360 (E_RNA) where: Base-Base interactions energy: -63.147 where: short stacking energy: -45.809 Base-Backbone interact. energy: -1.424 local terms energy: -119.119194 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: 6.840 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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -741.478338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.478338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.478338 (E_RNA) where: Base-Base interactions energy: -498.247 where: short stacking energy: -223.454 Base-Backbone interact. energy: -1.708 local terms energy: -241.523366 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -69.186 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -660.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.676186 (E_RNA) where: Base-Base interactions energy: -451.199 where: short stacking energy: -182.243 Base-Backbone interact. energy: 1.154 local terms energy: -210.631571 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -50.951 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: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -691.065108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.065108 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -213.604 Base-Backbone interact. energy: -0.455 local terms energy: -228.041996 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -61.442 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -600.302309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302309 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -189.189 Base-Backbone interact. energy: -0.356 local terms energy: -210.004588 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -53.777 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -588.147942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147942 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.810 local terms energy: -188.614535 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.466 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -549.581849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581849 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -162.106 Base-Backbone interact. energy: -1.270 local terms energy: -178.243070 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -37.042 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -401.063724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063724 (E_RNA) where: Base-Base interactions energy: -236.544 where: short stacking energy: -113.358 Base-Backbone interact. energy: 0.068 local terms energy: -164.587658 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -22.464 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -378.674461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.674461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.674461 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -129.104 Base-Backbone interact. energy: 0.552 local terms energy: -155.505772 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -29.614 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -188.971718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.971718 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -65.983 Base-Backbone interact. energy: -1.571 local terms energy: -119.464081 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: 1.554 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -177.697144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.697144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.697144 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -49.545 Base-Backbone interact. energy: -0.368 local terms energy: -107.897573 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -735.709709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.709709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.709709 (E_RNA) where: Base-Base interactions energy: -502.545 where: short stacking energy: -215.946 Base-Backbone interact. energy: -1.025 local terms energy: -232.140431 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -70.457 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -689.670634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.670634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.670634 (E_RNA) where: Base-Base interactions energy: -469.067 where: short stacking energy: -213.830 Base-Backbone interact. energy: 1.694 local terms energy: -222.298249 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -666.097460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.097460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.097460 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -195.736 Base-Backbone interact. energy: -1.458 local terms energy: -202.954312 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -56.703 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -607.484499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484499 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -184.701 Base-Backbone interact. energy: -0.850 local terms energy: -203.459050 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -56.613 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -603.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.882897 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.222 local terms energy: -206.212052 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -51.542 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -533.237482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237482 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.572 local terms energy: -172.841364 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -29.289 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -415.823464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.823464 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -138.076 Base-Backbone interact. energy: 1.503 local terms energy: -151.117910 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -28.441 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -338.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.334402 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -91.684 Base-Backbone interact. energy: 0.577 local terms energy: -156.215352 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -18.850 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -238.118538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.118538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.118538 (E_RNA) where: Base-Base interactions energy: -104.690 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.431 local terms energy: -132.997991 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.071 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -188.705280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.705280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.705280 (E_RNA) where: Base-Base interactions energy: -76.362 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.619 local terms energy: -111.723770 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -7.008 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -737.641268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.641268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.641268 (E_RNA) where: Base-Base interactions energy: -518.134 where: short stacking energy: -233.212 Base-Backbone interact. energy: 0.086 local terms energy: -219.593542 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -69.255 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -707.329536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.329536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329536 (E_RNA) where: Base-Base interactions energy: -476.628 where: short stacking energy: -226.435 Base-Backbone interact. energy: -0.441 local terms energy: -230.261047 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.382 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -658.801608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.801608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.801608 (E_RNA) where: Base-Base interactions energy: -458.194 where: short stacking energy: -197.077 Base-Backbone interact. energy: 1.557 local terms energy: -202.164732 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -621.483397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.483397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.483397 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -199.194 Base-Backbone interact. energy: -0.727 local terms energy: -203.907408 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -596.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574075 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -193.414 Base-Backbone interact. energy: -0.784 local terms energy: -194.370927 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -49.638 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.290876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.290876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.290876 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.776 local terms energy: -164.102024 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -28.257 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -428.793388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.793388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.793388 (E_RNA) where: Base-Base interactions energy: -268.699 where: short stacking energy: -156.113 Base-Backbone interact. energy: 0.286 local terms energy: -160.380114 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -33.926 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -337.741079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.741079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.741079 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -100.608 Base-Backbone interact. energy: -1.209 local terms energy: -154.889207 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -23.925 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -192.205195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.205195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.205195 (E_RNA) where: Base-Base interactions energy: -71.305 where: short stacking energy: -61.155 Base-Backbone interact. energy: 0.534 local terms energy: -121.433478 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -192.443641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.443641 (E_RNA) where: Base-Base interactions energy: -84.631 where: short stacking energy: -64.881 Base-Backbone interact. energy: 2.486 local terms energy: -110.299324 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: 1.436 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -729.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.921025 (E_RNA) where: Base-Base interactions energy: -494.907 where: short stacking energy: -223.612 Base-Backbone interact. energy: -0.547 local terms energy: -234.466863 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -64.680 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -708.526932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.526932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.526932 (E_RNA) where: Base-Base interactions energy: -487.936 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.025 local terms energy: -219.565986 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -642.460924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.460924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.460924 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -180.162 Base-Backbone interact. energy: 3.034 local terms energy: -191.614226 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -50.271 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -625.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.040969 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.278 local terms energy: -212.872519 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -596.334470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334470 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -190.315 Base-Backbone interact. energy: 0.672 local terms energy: -191.319487 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -52.735 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: 217 Temperature: 1.150000 Total energy: -486.751794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.751794 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -137.080 Base-Backbone interact. energy: 1.001 local terms energy: -183.621270 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -29.943 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: 217 Temperature: 1.200000 Total energy: -423.409314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.409314 (E_RNA) where: Base-Base interactions energy: -253.581 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.910 local terms energy: -168.917875 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -31.500 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -373.393179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.393179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.393179 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -105.742 Base-Backbone interact. energy: 1.277 local terms energy: -158.772704 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -21.248 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -179.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.963101 (E_RNA) where: Base-Base interactions energy: -67.765 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.747 local terms energy: -111.451345 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -7.441 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -190.109556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.109556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.109556 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -59.325 Base-Backbone interact. energy: 0.010 local terms energy: -114.178609 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -2.834 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -738.860311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.860311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860311 (E_RNA) where: Base-Base interactions energy: -514.100 where: short stacking energy: -229.783 Base-Backbone interact. energy: -1.495 local terms energy: -223.265121 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -705.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743628 (E_RNA) where: Base-Base interactions energy: -478.318 where: short stacking energy: -229.970 Base-Backbone interact. energy: -0.437 local terms energy: -226.988848 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -63.709 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -629.263613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.263613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.263613 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -185.316 Base-Backbone interact. energy: -1.063 local terms energy: -196.056773 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.361 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -634.650508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.650508 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -203.195 Base-Backbone interact. energy: -0.303 local terms energy: -203.653996 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -56.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -569.324213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324213 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -181.778 Base-Backbone interact. energy: -0.875 local terms energy: -189.797758 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -20.132 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -473.654520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.654520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.654520 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -138.638 Base-Backbone interact. energy: 1.589 local terms energy: -156.916207 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -22.702 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: 218 Temperature: 1.200000 Total energy: -394.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.552103 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -112.356 Base-Backbone interact. energy: -1.244 local terms energy: -152.517906 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -402.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.662585 (E_RNA) where: Base-Base interactions energy: -245.810 where: short stacking energy: -117.082 Base-Backbone interact. energy: -1.282 local terms energy: -155.571005 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -28.779 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -186.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.861860 (E_RNA) where: Base-Base interactions energy: -64.431 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.241 local terms energy: -122.189888 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: 5.298 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -184.430650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.430650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.430650 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -58.441 Base-Backbone interact. energy: 1.835 local terms energy: -114.981844 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -2.006 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -728.403183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.403183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.403183 (E_RNA) where: Base-Base interactions energy: -510.842 where: short stacking energy: -226.769 Base-Backbone interact. energy: 2.721 local terms energy: -220.282427 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -31.589 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -702.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.663441 (E_RNA) where: Base-Base interactions energy: -471.866 where: short stacking energy: -214.388 Base-Backbone interact. energy: -1.193 local terms energy: -229.604743 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -62.522 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -626.618156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.618156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.618156 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -186.006 Base-Backbone interact. energy: -4.221 local terms energy: -209.238483 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -601.076678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076678 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.579 local terms energy: -207.269712 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622736 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -182.951 Base-Backbone interact. energy: 1.274 local terms energy: -179.228295 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -47.313 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -443.413067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.413067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.413067 (E_RNA) where: Base-Base interactions energy: -280.728 where: short stacking energy: -147.834 Base-Backbone interact. energy: -1.455 local terms energy: -161.230158 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -35.413 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -437.222576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.222576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222576 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.180 local terms energy: -155.161184 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -33.282 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: 219 Temperature: 1.250000 Total energy: -406.427730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.427730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427730 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.127 local terms energy: -153.454605 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -19.321 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -201.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.424726 (E_RNA) where: Base-Base interactions energy: -86.236 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.468 local terms energy: -114.719943 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -2.983 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -187.312288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.312288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.312288 (E_RNA) where: Base-Base interactions energy: -61.544 where: short stacking energy: -52.851 Base-Backbone interact. energy: -1.186 local terms energy: -124.581550 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: 2.988 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -730.499483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.499483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.499483 (E_RNA) where: Base-Base interactions energy: -501.485 where: short stacking energy: -238.829 Base-Backbone interact. energy: -0.047 local terms energy: -228.966992 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -35.927 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -711.605828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.605828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.605828 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -215.478 Base-Backbone interact. energy: -1.605 local terms energy: -220.788746 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -634.653618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.653618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653618 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -194.983 Base-Backbone interact. energy: -1.723 local terms energy: -194.987867 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -53.028 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -595.179636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179636 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.076 local terms energy: -187.558954 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.918 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.853686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853686 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -183.142 Base-Backbone interact. energy: 1.813 local terms energy: -195.383934 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -424.593742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.593742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.593742 (E_RNA) where: Base-Base interactions energy: -241.378 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.149 local terms energy: -182.066865 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -28.542 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -394.393204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.393204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393204 (E_RNA) where: Base-Base interactions energy: -245.908 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.121 local terms energy: -148.364491 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -31.006 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -400.617057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617057 (E_RNA) where: Base-Base interactions energy: -242.341 where: short stacking energy: -130.401 Base-Backbone interact. energy: -1.501 local terms energy: -156.775487 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -25.786 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: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -185.739505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.739505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.739505 (E_RNA) where: Base-Base interactions energy: -78.456 where: short stacking energy: -73.259 Base-Backbone interact. energy: 1.210 local terms energy: -108.494100 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -5.686 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -179.843509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.843509 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.856 local terms energy: -121.951665 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -731.642900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.642900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.642900 (E_RNA) where: Base-Base interactions energy: -508.241 where: short stacking energy: -242.286 Base-Backbone interact. energy: -0.861 local terms energy: -222.541382 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -70.447 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -706.292053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.292053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.292053 (E_RNA) where: Base-Base interactions energy: -486.261 where: short stacking energy: -194.848 Base-Backbone interact. energy: -1.197 local terms energy: -218.833808 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -63.559 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -651.652663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.652663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.652663 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -206.872 Base-Backbone interact. energy: -0.724 local terms energy: -204.921260 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -590.154191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154191 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -167.597 Base-Backbone interact. energy: -1.121 local terms energy: -203.282312 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -55.222 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -608.067923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067923 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -168.349 Base-Backbone interact. energy: -1.283 local terms energy: -193.410130 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -430.307335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.307335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.307335 (E_RNA) where: Base-Base interactions energy: -274.732 where: short stacking energy: -151.921 Base-Backbone interact. energy: -1.598 local terms energy: -153.977343 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -33.763 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -414.198239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.198239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.198239 (E_RNA) where: Base-Base interactions energy: -253.589 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.118 local terms energy: -160.491093 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -35.459 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -398.863751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.863751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.863751 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.523 local terms energy: -159.290342 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -32.050 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -186.079840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.079840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.079840 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -60.881 Base-Backbone interact. energy: 1.178 local terms energy: -117.290529 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -2.261 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -207.944301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.944301 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -74.771 Base-Backbone interact. energy: 0.526 local terms energy: -115.840223 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -7.718 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -738.921791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.921791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.921791 (E_RNA) where: Base-Base interactions energy: -503.402 where: short stacking energy: -242.045 Base-Backbone interact. energy: -0.016 local terms energy: -235.504446 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -71.868 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -733.388092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.388092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.388092 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -227.468 Base-Backbone interact. energy: -2.213 local terms energy: -225.330064 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -67.204 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -643.062413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.062413 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -193.373 Base-Backbone interact. energy: -0.377 local terms energy: -208.693849 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -59.346 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -597.962591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962591 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -193.077 Base-Backbone interact. energy: 0.055 local terms energy: -195.844188 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -584.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945400 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -167.391 Base-Backbone interact. energy: 2.053 local terms energy: -178.680081 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.115 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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -450.586983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.586983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586983 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.359 local terms energy: -174.649108 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.961 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -445.454982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.454982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.454982 (E_RNA) where: Base-Base interactions energy: -280.195 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.420 local terms energy: -164.839364 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.224 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -395.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143133 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.723 local terms energy: -156.713777 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -28.696 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -181.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.045708 (E_RNA) where: Base-Base interactions energy: -78.428 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.574 local terms energy: -102.042841 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -0.146 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -183.901036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.901036 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -66.271 Base-Backbone interact. energy: -1.176 local terms energy: -109.234971 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: 2.157 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -722.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.573415 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -233.765 Base-Backbone interact. energy: -0.166 local terms energy: -222.294177 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -58.525 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -734.744012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.744012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.744012 (E_RNA) where: Base-Base interactions energy: -514.575 where: short stacking energy: -218.880 Base-Backbone interact. energy: -0.538 local terms energy: -219.631259 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -647.814359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.814359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.814359 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -203.607 Base-Backbone interact. energy: -0.923 local terms energy: -215.087813 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -611.001788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001788 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -193.009 Base-Backbone interact. energy: -0.436 local terms energy: -199.257868 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -50.187 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -583.119253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119253 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -172.312 Base-Backbone interact. energy: 2.466 local terms energy: -193.153432 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -51.730 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -420.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.234055 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -121.634 Base-Backbone interact. energy: 0.317 local terms energy: -168.690129 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -382.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.611850 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -114.445 Base-Backbone interact. energy: -1.642 local terms energy: -153.543820 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -17.979 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -411.381791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.381791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.381791 (E_RNA) where: Base-Base interactions energy: -240.481 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.177 local terms energy: -170.723319 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -31.913 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -201.973679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.973679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.973679 (E_RNA) where: Base-Base interactions energy: -79.554 where: short stacking energy: -59.226 Base-Backbone interact. energy: 2.288 local terms energy: -124.707724 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: 1.600 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -189.441183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441183 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -47.353 Base-Backbone interact. energy: -1.606 local terms energy: -126.579649 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 10.597 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: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -730.014417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.014417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.014417 (E_RNA) where: Base-Base interactions energy: -512.054 where: short stacking energy: -224.492 Base-Backbone interact. energy: -0.841 local terms energy: -217.119621 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -69.006 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -720.453556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.453556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.453556 (E_RNA) where: Base-Base interactions energy: -498.951 where: short stacking energy: -234.846 Base-Backbone interact. energy: -0.112 local terms energy: -221.390013 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -62.722 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -664.794366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.794366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.794366 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -202.586 Base-Backbone interact. energy: -0.385 local terms energy: -227.699789 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -60.858 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -610.957005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957005 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -185.908 Base-Backbone interact. energy: -0.092 local terms energy: -207.876006 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -54.103 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: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -587.095417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095417 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.610 local terms energy: -184.022171 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -46.542 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -485.536419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536419 (E_RNA) where: Base-Base interactions energy: -280.641 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.091 local terms energy: -204.803554 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -45.067 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -416.794527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.794527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.794527 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.342 local terms energy: -162.863188 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -31.972 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -388.971426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.971426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.971426 (E_RNA) where: Base-Base interactions energy: -224.279 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.361 local terms energy: -164.331913 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -25.396 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -192.426544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.426544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.426544 (E_RNA) where: Base-Base interactions energy: -64.297 where: short stacking energy: -62.786 Base-Backbone interact. energy: 3.907 local terms energy: -132.036555 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -4.082 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -187.906170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.906170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.906170 (E_RNA) where: Base-Base interactions energy: -75.411 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.251 local terms energy: -112.244131 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -727.767866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.767866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.767866 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -223.087 Base-Backbone interact. energy: -0.925 local terms energy: -224.540274 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -65.281 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -708.542244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.542244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.542244 (E_RNA) where: Base-Base interactions energy: -480.914 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.169 local terms energy: -227.459114 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -63.795 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -657.890970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.890970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.890970 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -209.387 Base-Backbone interact. energy: -1.144 local terms energy: -214.783328 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -60.503 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -608.321680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321680 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -191.787 Base-Backbone interact. energy: -0.146 local terms energy: -201.714059 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -31.442 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.091060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.091060 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -162.892 Base-Backbone interact. energy: 3.897 local terms energy: -172.553867 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -42.822 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: 225 Temperature: 1.150000 Total energy: -481.633133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633133 (E_RNA) where: Base-Base interactions energy: -307.066 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.328 local terms energy: -174.238768 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.184 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -416.643366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.643366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.643366 (E_RNA) where: Base-Base interactions energy: -242.072 where: short stacking energy: -126.862 Base-Backbone interact. energy: 0.068 local terms energy: -174.639517 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -28.536 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -370.703503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703503 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -113.281 Base-Backbone interact. energy: 2.698 local terms energy: -149.842863 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -15.189 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -235.263326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263326 (E_RNA) where: Base-Base interactions energy: -107.728 where: short stacking energy: -66.434 Base-Backbone interact. energy: 0.858 local terms energy: -128.393290 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -7.062 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -232.562619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.562619 (E_RNA) where: Base-Base interactions energy: -116.125 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.388 local terms energy: -116.049722 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 6.393 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -723.794332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.794332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.794332 (E_RNA) where: Base-Base interactions energy: -491.573 where: short stacking energy: -227.249 Base-Backbone interact. energy: -0.176 local terms energy: -232.045620 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -66.554 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -714.439448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.439448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.439448 (E_RNA) where: Base-Base interactions energy: -483.930 where: short stacking energy: -210.055 Base-Backbone interact. energy: -0.791 local terms energy: -229.718314 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -64.074 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -654.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.215513 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -193.871 Base-Backbone interact. energy: -1.262 local terms energy: -223.931975 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -61.273 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -632.615754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.615754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.615754 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -197.637 Base-Backbone interact. energy: -0.463 local terms energy: -217.962902 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -599.618526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.618526 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -198.587 Base-Backbone interact. energy: 1.303 local terms energy: -184.568449 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -46.871 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -491.777193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777193 (E_RNA) where: Base-Base interactions energy: -313.068 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.496 local terms energy: -178.213988 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -52.852 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -451.643986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.643986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643986 (E_RNA) where: Base-Base interactions energy: -267.551 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.522 local terms energy: -183.571409 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -37.246 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -368.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943028 (E_RNA) where: Base-Base interactions energy: -235.071 where: short stacking energy: -109.754 Base-Backbone interact. energy: -1.281 local terms energy: -132.591273 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -20.470 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -254.317945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.317945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.317945 (E_RNA) where: Base-Base interactions energy: -136.715 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.389 local terms energy: -117.214231 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -5.475 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -178.394047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.394047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.394047 (E_RNA) where: Base-Base interactions energy: -65.394 where: short stacking energy: -55.252 Base-Backbone interact. energy: -1.285 local terms energy: -111.715026 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 13.360 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -713.851878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.851878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.851878 (E_RNA) where: Base-Base interactions energy: -485.675 where: short stacking energy: -230.742 Base-Backbone interact. energy: -1.203 local terms energy: -226.974144 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -62.972 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -710.422803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.422803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.422803 (E_RNA) where: Base-Base interactions energy: -489.083 where: short stacking energy: -228.584 Base-Backbone interact. energy: -1.104 local terms energy: -220.235475 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -659.696594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.696594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.696594 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -205.388 Base-Backbone interact. energy: -0.955 local terms energy: -220.413244 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -56.413 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -620.812513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.812513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812513 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -199.358 Base-Backbone interact. energy: -0.877 local terms energy: -207.232862 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -61.918 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: 227 Temperature: 1.100000 Total energy: -576.465605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465605 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -170.416 Base-Backbone interact. energy: 1.292 local terms energy: -185.301419 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -419.801109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.801109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.801109 (E_RNA) where: Base-Base interactions energy: -242.955 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.227 local terms energy: -176.618921 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -29.931 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -459.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.146203 (E_RNA) where: Base-Base interactions energy: -277.092 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.360 local terms energy: -181.694846 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -37.784 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -382.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.408253 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.743 local terms energy: -160.350872 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -30.107 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -254.160082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.160082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.160082 (E_RNA) where: Base-Base interactions energy: -109.677 where: short stacking energy: -69.605 Base-Backbone interact. energy: -1.507 local terms energy: -142.976663 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -11.875 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -185.055248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.055248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.055248 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.285 local terms energy: -121.409620 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -4.489 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -720.983913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.983913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983913 (E_RNA) where: Base-Base interactions energy: -495.728 where: short stacking energy: -223.557 Base-Backbone interact. energy: -0.047 local terms energy: -225.209066 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -67.549 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: 228 Temperature: 0.950000 Total energy: -712.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.333376 (E_RNA) where: Base-Base interactions energy: -486.532 where: short stacking energy: -221.729 Base-Backbone interact. energy: -0.418 local terms energy: -225.383071 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -62.512 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: 228 Temperature: 1.000000 Total energy: -608.590120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.590120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590120 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -194.394 Base-Backbone interact. energy: 0.009 local terms energy: -201.198343 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -55.333 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -629.196673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.196673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.196673 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -181.693 Base-Backbone interact. energy: 0.774 local terms energy: -204.307783 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.467 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -603.515137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515137 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -184.425 Base-Backbone interact. energy: -0.517 local terms energy: -198.443638 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -50.821 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -442.793911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.793911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.793911 (E_RNA) where: Base-Base interactions energy: -267.121 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.300 local terms energy: -175.372971 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -32.251 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -451.287098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.287098 (E_RNA) where: Base-Base interactions energy: -280.577 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.950 local terms energy: -169.760769 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -36.295 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -391.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.170736 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -121.871 Base-Backbone interact. energy: 2.188 local terms energy: -156.488414 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -22.203 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -245.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.231032 (E_RNA) where: Base-Base interactions energy: -115.873 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.428 local terms energy: -128.930051 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -17.237 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -175.310267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.310267 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -48.140 Base-Backbone interact. energy: 2.366 local terms energy: -130.858625 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: 0.242 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -723.220731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.220731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.220731 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -225.852 Base-Backbone interact. energy: -0.939 local terms energy: -229.983363 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -70.605 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -702.118712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.118712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.118712 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -221.916 Base-Backbone interact. energy: -0.291 local terms energy: -222.980029 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -615.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.397870 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -190.016 Base-Backbone interact. energy: -0.251 local terms energy: -202.325550 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -626.108773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.108773 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -198.293 Base-Backbone interact. energy: -0.134 local terms energy: -201.255091 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -54.484 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.337085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337085 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -174.349 Base-Backbone interact. energy: 0.872 local terms energy: -188.086639 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.447 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -495.810399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.810399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.810399 (E_RNA) where: Base-Base interactions energy: -318.384 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.095 local terms energy: -177.331198 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -409.287866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.287866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.287866 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -126.947 Base-Backbone interact. energy: -1.000 local terms energy: -170.467101 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -18.419 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -388.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619265 (E_RNA) where: Base-Base interactions energy: -225.962 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.110 local terms energy: -162.547960 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -23.766 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -240.867993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.867993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.867993 (E_RNA) where: Base-Base interactions energy: -125.487 where: short stacking energy: -65.530 Base-Backbone interact. energy: -2.270 local terms energy: -113.110651 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -22.313 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -187.956000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.956000 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -49.366 Base-Backbone interact. energy: -0.244 local terms energy: -113.511117 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: 7.000 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -726.106055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.106055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.106055 (E_RNA) where: Base-Base interactions energy: -499.034 where: short stacking energy: -230.187 Base-Backbone interact. energy: -0.261 local terms energy: -226.811098 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -71.087 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -720.720546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.720546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.720546 (E_RNA) where: Base-Base interactions energy: -496.913 where: short stacking energy: -227.874 Base-Backbone interact. energy: -0.027 local terms energy: -223.780121 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -70.233 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -657.784178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.784178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.784178 (E_RNA) where: Base-Base interactions energy: -443.577 where: short stacking energy: -213.555 Base-Backbone interact. energy: -0.643 local terms energy: -213.564144 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -605.321104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321104 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.061 local terms energy: -207.291424 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -55.656 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.294423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294423 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.452 local terms energy: -190.314801 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -48.091 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: 230 Temperature: 1.150000 Total energy: -478.569835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.569835 (E_RNA) where: Base-Base interactions energy: -292.849 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.201 local terms energy: -185.519943 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -382.987346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.987346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987346 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -121.248 Base-Backbone interact. energy: -1.684 local terms energy: -153.844183 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -16.115 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -389.790760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.790760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.790760 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.225 local terms energy: -161.781007 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -31.426 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -231.068361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068361 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -56.645 Base-Backbone interact. energy: -2.540 local terms energy: -115.257031 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.427 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -172.928617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.928617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.928617 (E_RNA) where: Base-Base interactions energy: -57.345 where: short stacking energy: -55.164 Base-Backbone interact. energy: -0.520 local terms energy: -115.063624 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -734.449721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.449721 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -234.062 Base-Backbone interact. energy: -0.058 local terms energy: -235.948873 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -72.717 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -712.649168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.649168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.649168 (E_RNA) where: Base-Base interactions energy: -476.711 where: short stacking energy: -213.800 Base-Backbone interact. energy: 0.186 local terms energy: -236.124139 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -643.851344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.851344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.851344 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -201.278 Base-Backbone interact. energy: 0.315 local terms energy: -205.621750 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -30.070 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -613.768561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.768561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.768561 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -190.676 Base-Backbone interact. energy: 0.849 local terms energy: -216.215175 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -596.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897226 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -179.855 Base-Backbone interact. energy: 0.309 local terms energy: -198.915511 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -53.103 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -504.078598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.078598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.078598 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.258 local terms energy: -179.589414 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -392.089539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.089539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.089539 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.277 local terms energy: -149.072722 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -384.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885251 (E_RNA) where: Base-Base interactions energy: -233.826 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.633 local terms energy: -150.426320 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -26.225 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -229.341676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.341676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.341676 (E_RNA) where: Base-Base interactions energy: -102.913 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.283 local terms energy: -126.145264 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -8.880 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -215.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.506806 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.701 local terms energy: -114.508542 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -727.550500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.550500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.550500 (E_RNA) where: Base-Base interactions energy: -502.275 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.952 local terms energy: -224.323909 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -67.734 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -731.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.345812 (E_RNA) where: Base-Base interactions energy: -509.713 where: short stacking energy: -231.373 Base-Backbone interact. energy: -1.610 local terms energy: -220.022676 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -66.890 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -649.017621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.017621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.017621 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -199.180 Base-Backbone interact. energy: -0.448 local terms energy: -209.134306 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -58.003 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -609.647660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.647660 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -192.921 Base-Backbone interact. energy: -0.389 local terms energy: -209.621032 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -56.268 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: 232 Temperature: 1.100000 Total energy: -610.849158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.849158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849158 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -186.122 Base-Backbone interact. energy: -0.769 local terms energy: -199.899286 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -482.306523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.306523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.306523 (E_RNA) where: Base-Base interactions energy: -298.888 where: short stacking energy: -156.396 Base-Backbone interact. energy: -1.356 local terms energy: -182.062932 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -43.920 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -414.930539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930539 (E_RNA) where: Base-Base interactions energy: -265.454 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.843 local terms energy: -148.634041 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -29.076 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -395.695906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695906 (E_RNA) where: Base-Base interactions energy: -249.064 where: short stacking energy: -104.663 Base-Backbone interact. energy: -1.259 local terms energy: -145.372735 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -16.465 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -238.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061258 (E_RNA) where: Base-Base interactions energy: -112.905 where: short stacking energy: -59.186 Base-Backbone interact. energy: 1.056 local terms energy: -126.212398 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -18.428 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -171.918947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.918947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.918947 (E_RNA) where: Base-Base interactions energy: -56.304 where: short stacking energy: -53.973 Base-Backbone interact. energy: 0.177 local terms energy: -115.792138 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -729.104082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.104082 (E_RNA) where: Base-Base interactions energy: -499.004 where: short stacking energy: -232.861 Base-Backbone interact. energy: -0.293 local terms energy: -229.806696 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -36.448 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -711.251809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251809 (E_RNA) where: Base-Base interactions energy: -505.779 where: short stacking energy: -224.886 Base-Backbone interact. energy: -0.312 local terms energy: -205.160306 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -63.638 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -643.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.202592 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -196.755 Base-Backbone interact. energy: -0.186 local terms energy: -213.033980 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -60.736 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -644.379722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.379722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.379722 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -190.773 Base-Backbone interact. energy: 2.295 local terms energy: -189.585075 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -597.239886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239886 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -201.731 Base-Backbone interact. energy: -0.046 local terms energy: -197.121778 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -54.127 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -500.156849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.156849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156849 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -167.774 Base-Backbone interact. energy: 0.702 local terms energy: -184.707128 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.121 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -404.234303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234303 (E_RNA) where: Base-Base interactions energy: -255.227 where: short stacking energy: -133.801 Base-Backbone interact. energy: 0.432 local terms energy: -149.438525 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -22.681 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -382.429297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.429297 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.351 local terms energy: -144.337084 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -27.651 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -202.868383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.868383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.868383 (E_RNA) where: Base-Base interactions energy: -71.597 where: short stacking energy: -61.930 Base-Backbone interact. energy: -1.040 local terms energy: -130.231415 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -3.425 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -190.750727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.750727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.750727 (E_RNA) where: Base-Base interactions energy: -82.859 where: short stacking energy: -67.455 Base-Backbone interact. energy: 1.931 local terms energy: -109.822715 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: 5.562 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: 234 Temperature: 0.900000 Total energy: -720.528092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.528092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.528092 (E_RNA) where: Base-Base interactions energy: -484.594 where: short stacking energy: -223.521 Base-Backbone interact. energy: -0.710 local terms energy: -235.224109 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -34.000 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -701.398891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.398891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.398891 (E_RNA) where: Base-Base interactions energy: -475.555 where: short stacking energy: -223.579 Base-Backbone interact. energy: -0.841 local terms energy: -225.003219 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -64.866 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -653.952916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.952916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.952916 (E_RNA) where: Base-Base interactions energy: -457.275 where: short stacking energy: -200.515 Base-Backbone interact. energy: -0.622 local terms energy: -196.055925 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -53.980 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -632.714525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.714525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.714525 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -187.825 Base-Backbone interact. energy: -0.623 local terms energy: -203.156135 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -53.095 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -600.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882156 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -193.124 Base-Backbone interact. energy: -1.415 local terms energy: -208.867014 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -59.397 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -481.679021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.679021 (E_RNA) where: Base-Base interactions energy: -308.457 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.346 local terms energy: -172.875876 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -43.814 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -427.926504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.926504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.926504 (E_RNA) where: Base-Base interactions energy: -275.319 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.730 local terms energy: -151.877479 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -27.765 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -385.560461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560461 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.334 local terms energy: -138.016367 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -194.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.604579 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -58.446 Base-Backbone interact. energy: 1.353 local terms energy: -120.872701 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -2.457 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -256.832952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.832952 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.874 local terms energy: -136.360442 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: 1.783 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -729.852526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.852526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.852526 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -239.140 Base-Backbone interact. energy: -0.742 local terms energy: -236.953853 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -726.437542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.437542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.437542 (E_RNA) where: Base-Base interactions energy: -508.388 where: short stacking energy: -232.665 Base-Backbone interact. energy: -1.194 local terms energy: -216.855369 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -68.913 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -667.013740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.013740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.013740 (E_RNA) where: Base-Base interactions energy: -455.439 where: short stacking energy: -195.258 Base-Backbone interact. energy: 0.433 local terms energy: -212.007752 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -29.994 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -617.745833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.745833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.745833 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.877 local terms energy: -209.446419 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -60.631 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: 235 Temperature: 1.100000 Total energy: -584.394999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394999 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -180.436 Base-Backbone interact. energy: -1.043 local terms energy: -184.622786 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -477.502054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.502054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.502054 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.845 local terms energy: -183.143629 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -412.466138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.466138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.466138 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -123.708 Base-Backbone interact. energy: -1.841 local terms energy: -165.041433 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -381.042689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.042689 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.705 local terms energy: -160.532385 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -24.256 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -196.095110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.095110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.095110 (E_RNA) where: Base-Base interactions energy: -78.782 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.771 local terms energy: -116.541483 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: 10.670 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: 235 Temperature: 1.350000 Total energy: -241.582884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.582884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.582884 (E_RNA) where: Base-Base interactions energy: -107.120 where: short stacking energy: -62.146 Base-Backbone interact. energy: -1.696 local terms energy: -132.767706 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -729.289183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.289183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.289183 (E_RNA) where: Base-Base interactions energy: -505.086 where: short stacking energy: -220.642 Base-Backbone interact. energy: -1.127 local terms energy: -223.076068 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -65.619 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -691.406614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.406614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.406614 (E_RNA) where: Base-Base interactions energy: -473.223 where: short stacking energy: -213.612 Base-Backbone interact. energy: -0.039 local terms energy: -218.145403 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -57.986 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -633.113628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.113628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.113628 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -190.685 Base-Backbone interact. energy: -0.057 local terms energy: -230.128645 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -64.937 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -645.737351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.737351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.737351 (E_RNA) where: Base-Base interactions energy: -451.083 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.115 local terms energy: -194.539272 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -51.146 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -583.847956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847956 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -180.591 Base-Backbone interact. energy: -0.150 local terms energy: -185.648132 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -60.419 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -500.365127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.365127 (E_RNA) where: Base-Base interactions energy: -311.664 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.669 local terms energy: -188.032419 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -41.017 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -422.880761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.880761 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -133.940 Base-Backbone interact. energy: -2.851 local terms energy: -170.259266 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -32.776 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -354.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.882158 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.551 local terms energy: -160.015138 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -25.542 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -188.985541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.985541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.985541 (E_RNA) where: Base-Base interactions energy: -67.904 where: short stacking energy: -62.679 Base-Backbone interact. energy: -0.178 local terms energy: -120.903797 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -24.072 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -184.828597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.828597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.828597 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -54.021 Base-Backbone interact. energy: -1.626 local terms energy: -110.876943 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -746.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.901466 (E_RNA) where: Base-Base interactions energy: -524.629 where: short stacking energy: -236.982 Base-Backbone interact. energy: -0.916 local terms energy: -221.356813 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -67.655 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -726.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.580911 (E_RNA) where: Base-Base interactions energy: -501.154 where: short stacking energy: -226.850 Base-Backbone interact. energy: -0.407 local terms energy: -225.020024 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -63.159 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -637.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.460682 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.464 local terms energy: -214.915191 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -58.186 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -617.967258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.967258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.967258 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -185.097 Base-Backbone interact. energy: -0.920 local terms energy: -214.537349 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -57.344 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -572.090204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090204 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.629 local terms energy: -189.953823 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -516.658751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658751 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.145 local terms energy: -196.844040 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -50.595 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -390.922778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.922778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.922778 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.656 local terms energy: -150.070162 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -18.587 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: 237 Temperature: 1.250000 Total energy: -384.675687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.675687 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.553 local terms energy: -162.212347 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -25.958 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -223.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.471296 (E_RNA) where: Base-Base interactions energy: -88.363 where: short stacking energy: -73.038 Base-Backbone interact. energy: -0.250 local terms energy: -134.858278 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -5.679 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -187.282292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.282292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.282292 (E_RNA) where: Base-Base interactions energy: -89.407 where: short stacking energy: -68.618 Base-Backbone interact. energy: 0.507 local terms energy: -98.382312 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: 6.662 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -731.422159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.422159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.422159 (E_RNA) where: Base-Base interactions energy: -496.637 where: short stacking energy: -231.276 Base-Backbone interact. energy: 0.197 local terms energy: -234.982069 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -67.011 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -717.338669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.338669 (E_RNA) where: Base-Base interactions energy: -491.213 where: short stacking energy: -218.656 Base-Backbone interact. energy: -0.801 local terms energy: -225.324074 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -66.869 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -632.084160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.084160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.084160 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -187.620 Base-Backbone interact. energy: -0.247 local terms energy: -201.559205 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.837 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -643.962372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.962372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.962372 (E_RNA) where: Base-Base interactions energy: -458.641 where: short stacking energy: -181.401 Base-Backbone interact. energy: 0.070 local terms energy: -185.391677 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -52.188 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -595.415985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415985 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.740 local terms energy: -208.002662 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -457.794667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.794667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794667 (E_RNA) where: Base-Base interactions energy: -276.400 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.535 local terms energy: -180.858971 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -33.633 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -457.158280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.158280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158280 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -136.290 Base-Backbone interact. energy: -1.057 local terms energy: -184.290041 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -33.946 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: 238 Temperature: 1.250000 Total energy: -375.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732181 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.186 local terms energy: -143.539255 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -23.575 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -200.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.791555 (E_RNA) where: Base-Base interactions energy: -73.468 where: short stacking energy: -60.765 Base-Backbone interact. energy: -2.935 local terms energy: -124.388862 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: 10.978 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: 238 Temperature: 1.350000 Total energy: -203.122418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.122418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.122418 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.940 local terms energy: -124.900806 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: 6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -720.144292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.144292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.144292 (E_RNA) where: Base-Base interactions energy: -482.588 where: short stacking energy: -227.649 Base-Backbone interact. energy: -0.466 local terms energy: -237.090916 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -727.341473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.341473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.341473 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -227.432 Base-Backbone interact. energy: 0.224 local terms energy: -217.783431 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -632.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.957312 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -192.294 Base-Backbone interact. energy: -0.281 local terms energy: -210.700160 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -51.033 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: 239 Temperature: 1.050000 Total energy: -663.854631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.854631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.854631 (E_RNA) where: Base-Base interactions energy: -454.090 where: short stacking energy: -178.353 Base-Backbone interact. energy: -1.091 local terms energy: -208.673773 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.845 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -600.742761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742761 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.296 local terms energy: -205.444275 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -52.679 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -453.065027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.065027 (E_RNA) where: Base-Base interactions energy: -293.129 where: short stacking energy: -136.751 Base-Backbone interact. energy: -1.654 local terms energy: -158.281851 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -432.650334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.650334 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.265 local terms energy: -171.641538 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -376.862221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862221 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.698 local terms energy: -134.863880 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -20.514 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -201.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048988 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -43.245 Base-Backbone interact. energy: 0.117 local terms energy: -112.166646 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: 1.654 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -203.338437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.338437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.338437 (E_RNA) where: Base-Base interactions energy: -74.434 where: short stacking energy: -42.003 Base-Backbone interact. energy: -0.095 local terms energy: -128.808781 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -732.383728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.383728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.383728 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -234.489 Base-Backbone interact. energy: -0.201 local terms energy: -236.659374 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -67.446 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -698.711229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.711229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.711229 (E_RNA) where: Base-Base interactions energy: -475.511 where: short stacking energy: -203.880 Base-Backbone interact. energy: -1.581 local terms energy: -221.619514 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -667.584279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.584279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.584279 (E_RNA) where: Base-Base interactions energy: -466.284 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.721 local terms energy: -200.579628 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -627.160061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.160061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.160061 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -183.928 Base-Backbone interact. energy: -1.127 local terms energy: -198.626095 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -606.992036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992036 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -197.141 Base-Backbone interact. energy: -0.078 local terms energy: -198.952240 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -50.954 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -445.633934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.633934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633934 (E_RNA) where: Base-Base interactions energy: -266.531 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.367 local terms energy: -178.735195 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -37.183 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -424.732186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.732186 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -128.511 Base-Backbone interact. energy: 2.611 local terms energy: -158.198711 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -31.178 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -365.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.972151 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -109.218 Base-Backbone interact. energy: -1.848 local terms energy: -152.349326 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -22.721 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -201.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.571385 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -56.684 Base-Backbone interact. energy: 0.201 local terms energy: -130.483061 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -1.187 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.229580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.229580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.229580 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -49.083 Base-Backbone interact. energy: 1.257 local terms energy: -112.698971 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -0.151 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -734.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.288140 (E_RNA) where: Base-Base interactions energy: -490.121 where: short stacking energy: -236.433 Base-Backbone interact. energy: -0.769 local terms energy: -243.398153 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -68.814 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -716.146739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.146739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.146739 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -217.494 Base-Backbone interact. energy: 0.762 local terms energy: -228.422269 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -64.433 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -673.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.336483 (E_RNA) where: Base-Base interactions energy: -474.795 where: short stacking energy: -201.893 Base-Backbone interact. energy: 0.607 local terms energy: -199.148528 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -53.274 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -653.897593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.897593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.897593 (E_RNA) where: Base-Base interactions energy: -448.844 where: short stacking energy: -207.686 Base-Backbone interact. energy: -1.192 local terms energy: -203.861926 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -60.796 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -606.246537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246537 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -183.402 Base-Backbone interact. energy: -0.706 local terms energy: -191.501839 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -454.127526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.127526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.127526 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.608 local terms energy: -183.699991 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -431.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.960199 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -138.796 Base-Backbone interact. energy: 1.170 local terms energy: -153.556407 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -360.856064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856064 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.141 local terms energy: -146.886314 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -25.207 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -199.474200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.474200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.474200 (E_RNA) where: Base-Base interactions energy: -81.613 where: short stacking energy: -67.712 Base-Backbone interact. energy: 0.787 local terms energy: -118.648897 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -1.025 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -201.828902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.828902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.828902 (E_RNA) where: Base-Base interactions energy: -92.614 where: short stacking energy: -54.249 Base-Backbone interact. energy: -0.987 local terms energy: -108.228405 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -3.960 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -728.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.218140 (E_RNA) where: Base-Base interactions energy: -504.647 where: short stacking energy: -243.127 Base-Backbone interact. energy: -0.095 local terms energy: -223.476635 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -66.734 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -704.154686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.154686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.154686 (E_RNA) where: Base-Base interactions energy: -477.507 where: short stacking energy: -212.207 Base-Backbone interact. energy: -1.414 local terms energy: -225.234108 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -61.734 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -645.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.208004 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -192.765 Base-Backbone interact. energy: -0.621 local terms energy: -206.829461 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -54.277 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -674.493387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.493387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.493387 (E_RNA) where: Base-Base interactions energy: -479.202 where: short stacking energy: -197.114 Base-Backbone interact. energy: 5.774 local terms energy: -201.065162 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -591.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047283 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -176.517 Base-Backbone interact. energy: 1.100 local terms energy: -183.049849 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.353 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -452.231554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.231554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.231554 (E_RNA) where: Base-Base interactions energy: -285.637 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.622 local terms energy: -165.973342 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -36.981 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -414.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.111419 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -114.342 Base-Backbone interact. energy: 1.444 local terms energy: -159.630289 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -23.712 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -419.028608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.028608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.028608 (E_RNA) where: Base-Base interactions energy: -258.833 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.293 local terms energy: -159.902809 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -21.284 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -200.154100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.154100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.154100 (E_RNA) where: Base-Base interactions energy: -78.579 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.924 local terms energy: -120.651641 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 9.410 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -194.306809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.306809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.306809 (E_RNA) where: Base-Base interactions energy: -79.786 where: short stacking energy: -60.385 Base-Backbone interact. energy: 1.765 local terms energy: -116.286148 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -737.785809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.785809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.785809 (E_RNA) where: Base-Base interactions energy: -505.399 where: short stacking energy: -240.578 Base-Backbone interact. energy: -0.224 local terms energy: -232.163622 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -68.264 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -715.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.940274 (E_RNA) where: Base-Base interactions energy: -485.101 where: short stacking energy: -211.123 Base-Backbone interact. energy: -0.593 local terms energy: -230.246233 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -646.432977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.432977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.432977 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -197.421 Base-Backbone interact. energy: 0.942 local terms energy: -208.698480 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -647.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.962756 (E_RNA) where: Base-Base interactions energy: -453.428 where: short stacking energy: -192.378 Base-Backbone interact. energy: -0.247 local terms energy: -194.287979 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -595.860332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860332 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -170.099 Base-Backbone interact. energy: 0.754 local terms energy: -210.008899 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -49.389 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -478.181791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181791 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.699 local terms energy: -170.581193 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -395.581156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.581156 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -117.650 Base-Backbone interact. energy: -1.785 local terms energy: -163.478212 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -24.103 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -376.357990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.357990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.357990 (E_RNA) where: Base-Base interactions energy: -230.172 where: short stacking energy: -109.629 Base-Backbone interact. energy: 0.395 local terms energy: -146.580835 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -17.914 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -192.257672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.257672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.257672 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -67.208 Base-Backbone interact. energy: 2.154 local terms energy: -123.556335 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -11.573 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -182.411340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.411340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.411340 (E_RNA) where: Base-Base interactions energy: -61.306 where: short stacking energy: -58.027 Base-Backbone interact. energy: 4.180 local terms energy: -125.284890 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -729.469703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.469703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.469703 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -239.185 Base-Backbone interact. energy: -0.176 local terms energy: -231.102707 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -707.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.158772 (E_RNA) where: Base-Base interactions energy: -486.596 where: short stacking energy: -217.710 Base-Backbone interact. energy: -0.495 local terms energy: -220.067491 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -64.944 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -679.335551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.335551 (E_RNA) where: Base-Base interactions energy: -465.558 where: short stacking energy: -198.061 Base-Backbone interact. energy: -0.347 local terms energy: -213.430482 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -54.185 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: 244 Temperature: 1.050000 Total energy: -604.528812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.528812 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -186.766 Base-Backbone interact. energy: -0.692 local terms energy: -193.366294 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.366915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366915 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.257 local terms energy: -188.468285 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.352 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -488.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.765825 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.797 local terms energy: -177.873343 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -428.926247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.926247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.926247 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.393 local terms energy: -170.599841 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -34.368 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -346.458335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.458335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.458335 (E_RNA) where: Base-Base interactions energy: -207.890 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.776 local terms energy: -137.792915 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -21.668 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: 244 Temperature: 1.300000 Total energy: -210.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.387409 (E_RNA) where: Base-Base interactions energy: -81.526 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.522 local terms energy: -128.339974 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -0.352 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -196.147840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147840 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.661 local terms energy: -111.897550 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -735.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.950707 (E_RNA) where: Base-Base interactions energy: -500.731 where: short stacking energy: -232.078 Base-Backbone interact. energy: -0.050 local terms energy: -235.169612 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -705.099840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.099840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.099840 (E_RNA) where: Base-Base interactions energy: -475.333 where: short stacking energy: -212.472 Base-Backbone interact. energy: -0.300 local terms energy: -229.466881 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -67.782 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -679.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.141458 (E_RNA) where: Base-Base interactions energy: -470.676 where: short stacking energy: -198.397 Base-Backbone interact. energy: -1.037 local terms energy: -207.428740 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -57.267 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -601.801000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801000 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.372 local terms energy: -196.524480 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -46.448 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.959592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959592 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.823 local terms energy: -206.122214 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -48.509 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -495.373681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373681 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.311 local terms energy: -197.171661 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.320 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: 245 Temperature: 1.200000 Total energy: -384.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653249 (E_RNA) where: Base-Base interactions energy: -232.691 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.130 local terms energy: -151.831998 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -25.544 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -348.686129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.686129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686129 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.701 local terms energy: -153.064524 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -20.052 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -198.141672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.141672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.141672 (E_RNA) where: Base-Base interactions energy: -77.824 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.620 local terms energy: -119.697666 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -13.835 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -186.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.711679 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -53.425 Base-Backbone interact. energy: -0.586 local terms energy: -110.969188 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: 5.129 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -740.685735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.685735 (E_RNA) where: Base-Base interactions energy: -505.204 where: short stacking energy: -228.188 Base-Backbone interact. energy: -0.999 local terms energy: -234.482340 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -69.171 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -714.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.252132 (E_RNA) where: Base-Base interactions energy: -485.746 where: short stacking energy: -228.625 Base-Backbone interact. energy: -0.194 local terms energy: -228.311786 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -68.286 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -674.276636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.276636 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -191.619 Base-Backbone interact. energy: 0.602 local terms energy: -204.171572 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -55.659 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -610.853364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853364 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -194.941 Base-Backbone interact. energy: 0.435 local terms energy: -218.293379 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -577.216660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216660 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -181.683 Base-Backbone interact. energy: -0.803 local terms energy: -180.893059 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -45.872 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -505.163936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.163936 (E_RNA) where: Base-Base interactions energy: -310.992 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.521 local terms energy: -193.651216 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -45.625 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -378.180035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.180035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.180035 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -105.302 Base-Backbone interact. energy: -1.274 local terms energy: -159.112538 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -24.238 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -366.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750112 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.801 local terms energy: -158.367802 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -13.736 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -205.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.924993 (E_RNA) where: Base-Base interactions energy: -97.366 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.914 local terms energy: -107.645383 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -198.725992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.725992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.725992 (E_RNA) where: Base-Base interactions energy: -84.802 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.516 local terms energy: -113.408746 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.549 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -741.901449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.901449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.901449 (E_RNA) where: Base-Base interactions energy: -510.857 where: short stacking energy: -216.436 Base-Backbone interact. energy: 0.578 local terms energy: -231.622856 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -65.801 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -710.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.005952 (E_RNA) where: Base-Base interactions energy: -500.007 where: short stacking energy: -197.566 Base-Backbone interact. energy: 0.988 local terms energy: -210.987021 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -55.311 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -700.014647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.014647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.014647 (E_RNA) where: Base-Base interactions energy: -473.661 where: short stacking energy: -220.135 Base-Backbone interact. energy: -0.167 local terms energy: -226.186633 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -64.884 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -607.794867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794867 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -190.710 Base-Backbone interact. energy: 0.296 local terms energy: -202.669026 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -598.756699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756699 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -188.302 Base-Backbone interact. energy: 0.060 local terms energy: -189.905481 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -21.294 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -407.116717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.116717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116717 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.346 local terms energy: -165.781797 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -26.574 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -451.022842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.022842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.022842 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -155.895 Base-Backbone interact. energy: 0.943 local terms energy: -164.596568 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -35.815 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -374.025572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025572 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.749 local terms energy: -156.046917 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -25.011 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -227.693378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.693378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.693378 (E_RNA) where: Base-Base interactions energy: -103.915 where: short stacking energy: -66.878 Base-Backbone interact. energy: 0.413 local terms energy: -124.191037 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -4.625 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -183.525318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.525318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.525318 (E_RNA) where: Base-Base interactions energy: -60.332 where: short stacking energy: -49.806 Base-Backbone interact. energy: 2.081 local terms energy: -125.274570 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -2.646 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -731.377412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.377412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.377412 (E_RNA) where: Base-Base interactions energy: -516.974 where: short stacking energy: -217.965 Base-Backbone interact. energy: 0.141 local terms energy: -214.545094 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -697.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.523415 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -206.520 Base-Backbone interact. energy: 3.412 local terms energy: -202.847781 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -51.059 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -679.934122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.934122 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.419 local terms energy: -212.460467 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -605.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468530 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -180.447 Base-Backbone interact. energy: -0.372 local terms energy: -195.224034 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -597.712668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712668 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -184.444 Base-Backbone interact. energy: -0.068 local terms energy: -199.206498 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -52.105 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -426.847551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.847551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.847551 (E_RNA) where: Base-Base interactions energy: -254.621 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.282 local terms energy: -171.944722 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -42.092 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -409.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.221265 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.239 local terms energy: -160.528872 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -371.955685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.955685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955685 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.778 local terms energy: -136.235939 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -15.457 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -205.949077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.949077 (E_RNA) where: Base-Base interactions energy: -83.883 where: short stacking energy: -72.575 Base-Backbone interact. energy: 2.556 local terms energy: -124.621927 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 0.764 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -179.015726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.015726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.015726 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -55.181 Base-Backbone interact. energy: 0.025 local terms energy: -105.556677 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -0.767 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -728.366600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.366600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.366600 (E_RNA) where: Base-Base interactions energy: -504.518 where: short stacking energy: -213.848 Base-Backbone interact. energy: -0.095 local terms energy: -223.753823 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -68.425 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -713.114776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.114776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.114776 (E_RNA) where: Base-Base interactions energy: -507.229 where: short stacking energy: -210.968 Base-Backbone interact. energy: 0.930 local terms energy: -206.815328 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -56.991 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -695.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.566159 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -226.569 Base-Backbone interact. energy: -0.963 local terms energy: -222.572509 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -579.022068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022068 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.392 local terms energy: -198.163664 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -42.699 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: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -591.445444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445444 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -186.262 Base-Backbone interact. energy: -0.545 local terms energy: -190.835295 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -55.338 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: 249 Temperature: 1.150000 Total energy: -411.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.868367 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -128.807 Base-Backbone interact. energy: 0.567 local terms energy: -160.380537 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -30.648 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -422.935814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.935814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.935814 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -130.906 Base-Backbone interact. energy: 0.312 local terms energy: -156.370128 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -29.550 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -354.667324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.667324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.667324 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -99.758 Base-Backbone interact. energy: -1.752 local terms energy: -131.844546 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -20.048 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -219.689501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.689501 (E_RNA) where: Base-Base interactions energy: -108.852 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.736 local terms energy: -110.101547 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -0.676 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -178.311719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.311719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.311719 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.915 local terms energy: -112.005030 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: 1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -719.389206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.389206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.389206 (E_RNA) where: Base-Base interactions energy: -495.653 where: short stacking energy: -216.176 Base-Backbone interact. energy: 0.480 local terms energy: -224.216544 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -687.619340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.619340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.619340 (E_RNA) where: Base-Base interactions energy: -494.453 where: short stacking energy: -190.352 Base-Backbone interact. energy: -2.351 local terms energy: -190.815618 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -52.709 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -708.622057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.622057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.622057 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -229.660 Base-Backbone interact. energy: -0.892 local terms energy: -216.124587 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -69.179 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -608.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826054 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -181.578 Base-Backbone interact. energy: 0.045 local terms energy: -202.765476 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -53.208 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -585.314413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314413 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -204.205 Base-Backbone interact. energy: -0.431 local terms energy: -183.037008 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -416.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.294164 (E_RNA) where: Base-Base interactions energy: -260.490 where: short stacking energy: -131.170 Base-Backbone interact. energy: -1.261 local terms energy: -154.543260 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -18.615 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -401.305510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.305510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305510 (E_RNA) where: Base-Base interactions energy: -251.783 where: short stacking energy: -119.531 Base-Backbone interact. energy: 3.729 local terms energy: -153.251779 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -372.296407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296407 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.684 local terms energy: -138.963600 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -23.392 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -183.487576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.487576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.487576 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.822 local terms energy: -111.841535 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: 9.523 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -200.732872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.732872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.732872 (E_RNA) where: Base-Base interactions energy: -100.970 where: short stacking energy: -59.326 Base-Backbone interact. energy: 0.436 local terms energy: -100.199295 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -10.631 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -740.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.192312 (E_RNA) where: Base-Base interactions energy: -513.495 where: short stacking energy: -221.400 Base-Backbone interact. energy: 2.238 local terms energy: -228.934672 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -67.556 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -715.631311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.631311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.631311 (E_RNA) where: Base-Base interactions energy: -498.890 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.143 local terms energy: -216.597404 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -61.647 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -663.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.239628 (E_RNA) where: Base-Base interactions energy: -462.557 where: short stacking energy: -189.311 Base-Backbone interact. energy: -0.082 local terms energy: -200.600789 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.897 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -618.685595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.685595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.685595 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -199.509 Base-Backbone interact. energy: 0.844 local terms energy: -194.877259 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.559 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -628.042905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.042905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.042905 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.621 local terms energy: -211.429528 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -58.802 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: 251 Temperature: 1.150000 Total energy: -435.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683514 (E_RNA) where: Base-Base interactions energy: -269.757 where: short stacking energy: -124.699 Base-Backbone interact. energy: 0.087 local terms energy: -166.013162 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -393.346886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.346886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.346886 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.779 local terms energy: -165.236990 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -24.110 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -367.087391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.087391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087391 (E_RNA) where: Base-Base interactions energy: -216.890 where: short stacking energy: -112.052 Base-Backbone interact. energy: -1.010 local terms energy: -149.187456 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -18.372 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -186.263032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263032 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -43.111 Base-Backbone interact. energy: -1.851 local terms energy: -118.361810 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -14.140 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -238.573787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.573787 (E_RNA) where: Base-Base interactions energy: -115.400 where: short stacking energy: -78.122 Base-Backbone interact. energy: 1.243 local terms energy: -124.416480 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -21.770 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -732.250546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.250546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.250546 (E_RNA) where: Base-Base interactions energy: -519.661 where: short stacking energy: -231.744 Base-Backbone interact. energy: 0.729 local terms energy: -213.318232 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -68.062 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -724.813293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.813293 (E_RNA) where: Base-Base interactions energy: -498.931 where: short stacking energy: -231.488 Base-Backbone interact. energy: -1.155 local terms energy: -224.727809 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -63.662 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: 252 Temperature: 1.000000 Total energy: -663.489297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.489297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.489297 (E_RNA) where: Base-Base interactions energy: -469.929 where: short stacking energy: -182.644 Base-Backbone interact. energy: -1.861 local terms energy: -191.698847 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -617.632510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.632510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.632510 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -176.224 Base-Backbone interact. energy: -0.492 local terms energy: -203.411746 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -56.461 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -608.856082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856082 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.560 local terms energy: -217.181857 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -52.089 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -449.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.002755 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.393 local terms energy: -182.441333 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -435.836609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.836609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.836609 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.089 local terms energy: -163.774538 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -35.585 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -357.045978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045978 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -108.454 Base-Backbone interact. energy: -1.294 local terms energy: -149.422041 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -17.796 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -260.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.072265 (E_RNA) where: Base-Base interactions energy: -139.972 where: short stacking energy: -66.653 Base-Backbone interact. energy: 0.686 local terms energy: -120.785897 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: 2.355 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -190.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.261581 (E_RNA) where: Base-Base interactions energy: -63.977 where: short stacking energy: -56.850 Base-Backbone interact. energy: 0.395 local terms energy: -126.678595 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -739.626112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.626112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.626112 (E_RNA) where: Base-Base interactions energy: -512.778 where: short stacking energy: -226.642 Base-Backbone interact. energy: -0.116 local terms energy: -226.731663 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -705.499735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.499735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.499735 (E_RNA) where: Base-Base interactions energy: -480.693 where: short stacking energy: -225.942 Base-Backbone interact. energy: -0.248 local terms energy: -224.558044 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -675.734199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.734199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.734199 (E_RNA) where: Base-Base interactions energy: -459.325 where: short stacking energy: -196.732 Base-Backbone interact. energy: -1.506 local terms energy: -214.902895 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -53.697 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -627.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.120985 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -189.881 Base-Backbone interact. energy: -0.378 local terms energy: -214.981150 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -57.392 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -581.154049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154049 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.551 local terms energy: -198.588512 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.655 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: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -486.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.166299 (E_RNA) where: Base-Base interactions energy: -299.381 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.270 local terms energy: -186.515937 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.919 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -420.607218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.607218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.607218 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.105 local terms energy: -169.419687 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -32.990 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -380.442697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442697 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.305 local terms energy: -158.431996 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -35.645 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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -259.547228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.547228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.547228 (E_RNA) where: Base-Base interactions energy: -118.686 where: short stacking energy: -70.283 Base-Backbone interact. energy: -1.179 local terms energy: -139.681619 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -176.819182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.819182 (E_RNA) where: Base-Base interactions energy: -60.947 where: short stacking energy: -59.723 Base-Backbone interact. energy: 1.528 local terms energy: -117.399699 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -0.266 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -745.191981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191981 (E_RNA) where: Base-Base interactions energy: -520.661 where: short stacking energy: -237.492 Base-Backbone interact. energy: 0.496 local terms energy: -225.026747 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -709.923716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.923716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.923716 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -222.627 Base-Backbone interact. energy: 0.304 local terms energy: -217.977619 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -61.868 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -677.334852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.334852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.334852 (E_RNA) where: Base-Base interactions energy: -474.899 where: short stacking energy: -194.473 Base-Backbone interact. energy: -0.272 local terms energy: -202.163398 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -55.509 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -582.114124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114124 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.420 local terms energy: -198.283723 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -49.810 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473865 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.409 local terms energy: -185.819767 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.213 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -479.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498082 (E_RNA) where: Base-Base interactions energy: -303.439 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.061 local terms energy: -175.998117 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -404.271823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.271823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.271823 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.579 local terms energy: -149.798552 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -401.576995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.576995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.576995 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.527 local terms energy: -162.926369 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -30.587 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -244.404812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.404812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.404812 (E_RNA) where: Base-Base interactions energy: -114.443 where: short stacking energy: -68.758 Base-Backbone interact. energy: 0.398 local terms energy: -130.360316 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: 3.046 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -177.600052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.600052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.600052 (E_RNA) where: Base-Base interactions energy: -61.491 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.466 local terms energy: -115.643099 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: 2.713 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -721.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.836083 (E_RNA) where: Base-Base interactions energy: -495.011 where: short stacking energy: -220.030 Base-Backbone interact. energy: -0.564 local terms energy: -226.260691 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -724.248435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.248435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.248435 (E_RNA) where: Base-Base interactions energy: -500.474 where: short stacking energy: -230.320 Base-Backbone interact. energy: -0.561 local terms energy: -223.213708 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -67.155 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: 255 Temperature: 1.000000 Total energy: -669.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.086390 (E_RNA) where: Base-Base interactions energy: -463.658 where: short stacking energy: -188.258 Base-Backbone interact. energy: -1.989 local terms energy: -203.439263 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -54.567 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -622.398280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.398280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.398280 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -186.985 Base-Backbone interact. energy: 0.848 local terms energy: -207.460240 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -55.899 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.007681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007681 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.492 local terms energy: -193.830632 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.900 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -496.818021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818021 (E_RNA) where: Base-Base interactions energy: -304.824 where: short stacking energy: -156.078 Base-Backbone interact. energy: 3.184 local terms energy: -195.177516 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.045 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -399.929869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.929869 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -125.530 Base-Backbone interact. energy: -1.085 local terms energy: -150.244967 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -29.336 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: 255 Temperature: 1.250000 Total energy: -396.792872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.792872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.792872 (E_RNA) where: Base-Base interactions energy: -231.570 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.581 local terms energy: -164.641476 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -26.114 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -214.950010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.950010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.950010 (E_RNA) where: Base-Base interactions energy: -94.744 where: short stacking energy: -60.701 Base-Backbone interact. energy: -0.991 local terms energy: -119.214304 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.564 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -189.524747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.524747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.524747 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.228 local terms energy: -131.143069 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: 0.507 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -739.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.275632 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -232.283 Base-Backbone interact. energy: -0.352 local terms energy: -238.699994 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -731.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.626699 (E_RNA) where: Base-Base interactions energy: -503.954 where: short stacking energy: -216.616 Base-Backbone interact. energy: -0.995 local terms energy: -226.677080 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -66.280 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -689.077450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.077450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.077450 (E_RNA) where: Base-Base interactions energy: -477.597 where: short stacking energy: -199.538 Base-Backbone interact. energy: -1.394 local terms energy: -210.087213 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -621.202844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.202844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.202844 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -189.173 Base-Backbone interact. energy: -0.376 local terms energy: -199.464269 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -55.043 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -559.636673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636673 (E_RNA) where: Base-Base interactions energy: -366.093 where: short stacking energy: -161.387 Base-Backbone interact. energy: 0.593 local terms energy: -194.136741 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -44.346 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -480.925760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.925760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.925760 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.108 local terms energy: -200.095472 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -40.107 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -406.172448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.172448 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -127.344 Base-Backbone interact. energy: -3.162 local terms energy: -156.694500 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -386.224253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224253 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -101.334 Base-Backbone interact. energy: -1.600 local terms energy: -168.250793 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -18.467 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -196.726402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.726402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.726402 (E_RNA) where: Base-Base interactions energy: -71.420 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.194 local terms energy: -125.112141 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -0.789 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -190.636089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.636089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.636089 (E_RNA) where: Base-Base interactions energy: -70.746 where: short stacking energy: -56.721 Base-Backbone interact. energy: 1.279 local terms energy: -121.168998 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 3.193 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: 257 Temperature: 0.900000 Total energy: -733.431204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.431204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.431204 (E_RNA) where: Base-Base interactions energy: -504.246 where: short stacking energy: -232.495 Base-Backbone interact. energy: -0.175 local terms energy: -229.011040 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -67.539 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -729.640968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.640968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.640968 (E_RNA) where: Base-Base interactions energy: -505.687 where: short stacking energy: -223.691 Base-Backbone interact. energy: -1.335 local terms energy: -222.619011 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -699.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.002412 (E_RNA) where: Base-Base interactions energy: -489.894 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.553 local terms energy: -208.555181 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -56.894 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: 257 Temperature: 1.050000 Total energy: -596.789809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789809 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -178.057 Base-Backbone interact. energy: -1.661 local terms energy: -200.173183 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887494 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.019 local terms energy: -195.806440 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -469.773248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773248 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.184 local terms energy: -181.762097 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -38.264 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -374.537849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.537849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537849 (E_RNA) where: Base-Base interactions energy: -220.886 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.806 local terms energy: -152.846484 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -16.884 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -356.549947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.549947 (E_RNA) where: Base-Base interactions energy: -205.227 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.022 local terms energy: -151.301017 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -24.234 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -207.649506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.649506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.649506 (E_RNA) where: Base-Base interactions energy: -77.793 where: short stacking energy: -70.349 Base-Backbone interact. energy: 2.207 local terms energy: -132.063021 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -1.709 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -197.080397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.080397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.080397 (E_RNA) where: Base-Base interactions energy: -77.061 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.961 local terms energy: -119.057680 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -6.611 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -747.120506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.120506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.120506 (E_RNA) where: Base-Base interactions energy: -520.683 where: short stacking energy: -226.482 Base-Backbone interact. energy: 0.212 local terms energy: -226.649395 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -715.678127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.678127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.678127 (E_RNA) where: Base-Base interactions energy: -491.715 where: short stacking energy: -225.841 Base-Backbone interact. energy: -1.383 local terms energy: -222.579472 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -65.049 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -686.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.274347 (E_RNA) where: Base-Base interactions energy: -466.314 where: short stacking energy: -208.508 Base-Backbone interact. energy: -0.806 local terms energy: -219.154468 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -625.633109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.633109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633109 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -197.559 Base-Backbone interact. energy: 0.327 local terms energy: -193.670204 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -599.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825927 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -176.727 Base-Backbone interact. energy: 0.030 local terms energy: -200.649610 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -46.875 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -430.853532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.853532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.853532 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.518 local terms energy: -182.440715 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -30.587 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -384.986114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.986114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.986114 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -133.532 Base-Backbone interact. energy: 0.005 local terms energy: -158.280992 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -25.588 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -315.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.767924 (E_RNA) where: Base-Base interactions energy: -168.476 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.178 local terms energy: -147.114902 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -13.124 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: 258 Temperature: 1.300000 Total energy: -197.255149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255149 (E_RNA) where: Base-Base interactions energy: -58.164 where: short stacking energy: -55.602 Base-Backbone interact. energy: 0.487 local terms energy: -139.578476 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -1.737 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -185.535711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.535711 (E_RNA) where: Base-Base interactions energy: -75.153 where: short stacking energy: -49.521 Base-Backbone interact. energy: -1.007 local terms energy: -109.375862 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: 14.098 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -737.844734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.844734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.844734 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -225.203 Base-Backbone interact. energy: -0.269 local terms energy: -227.053974 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -63.131 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: 259 Temperature: 0.950000 Total energy: -711.041674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.041674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.041674 (E_RNA) where: Base-Base interactions energy: -484.846 where: short stacking energy: -224.780 Base-Backbone interact. energy: -1.247 local terms energy: -224.948708 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -65.342 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: 259 Temperature: 1.000000 Total energy: -704.197543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.197543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.197543 (E_RNA) where: Base-Base interactions energy: -492.060 where: short stacking energy: -212.670 Base-Backbone interact. energy: -1.108 local terms energy: -211.030104 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -58.822 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -605.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248548 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -189.566 Base-Backbone interact. energy: 0.119 local terms energy: -193.516626 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -590.030330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030330 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.320 local terms energy: -189.006472 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -433.017836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.017836 (E_RNA) where: Base-Base interactions energy: -249.781 where: short stacking energy: -122.666 Base-Backbone interact. energy: -0.791 local terms energy: -182.445821 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -36.856 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -391.441362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.441362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.441362 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.838 local terms energy: -160.635533 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -27.048 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -314.047475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047475 (E_RNA) where: Base-Base interactions energy: -174.889 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.740 local terms energy: -138.418434 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -15.063 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -218.020147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020147 (E_RNA) where: Base-Base interactions energy: -77.592 where: short stacking energy: -66.729 Base-Backbone interact. energy: -2.762 local terms energy: -137.666531 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -9.091 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -169.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.281485 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -45.155 Base-Backbone interact. energy: 1.021 local terms energy: -116.639982 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: 6.930 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -729.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.924270 (E_RNA) where: Base-Base interactions energy: -503.307 where: short stacking energy: -221.801 Base-Backbone interact. energy: 2.661 local terms energy: -229.278079 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -61.992 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -717.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.257754 (E_RNA) where: Base-Base interactions energy: -498.235 where: short stacking energy: -229.184 Base-Backbone interact. energy: 0.383 local terms energy: -219.405748 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -64.929 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: 260 Temperature: 1.000000 Total energy: -686.483390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.483390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.483390 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -188.303 Base-Backbone interact. energy: 0.466 local terms energy: -213.499019 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -53.484 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -592.683429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683429 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -185.546 Base-Backbone interact. energy: 0.795 local terms energy: -202.857606 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -51.562 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.017816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017816 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -177.117 Base-Backbone interact. energy: 0.110 local terms energy: -198.825385 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -50.126 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -465.862124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.862124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.862124 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.325 local terms energy: -171.450509 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -38.739 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -388.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.615941 (E_RNA) where: Base-Base interactions energy: -225.528 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.979 local terms energy: -162.109300 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -27.309 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -337.213483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213483 (E_RNA) where: Base-Base interactions energy: -192.918 where: short stacking energy: -113.094 Base-Backbone interact. energy: -1.590 local terms energy: -142.706048 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -14.875 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -192.446645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.446645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.446645 (E_RNA) where: Base-Base interactions energy: -77.911 where: short stacking energy: -57.835 Base-Backbone interact. energy: 2.958 local terms energy: -117.493494 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: 4.527 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -191.658879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.658879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.658879 (E_RNA) where: Base-Base interactions energy: -79.221 where: short stacking energy: -42.783 Base-Backbone interact. energy: -0.682 local terms energy: -111.755853 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: 11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -730.598473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.598473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.598473 (E_RNA) where: Base-Base interactions energy: -504.097 where: short stacking energy: -224.594 Base-Backbone interact. energy: 0.184 local terms energy: -226.685779 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -68.374 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -715.289168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.289168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.289168 (E_RNA) where: Base-Base interactions energy: -491.186 where: short stacking energy: -203.138 Base-Backbone interact. energy: -0.782 local terms energy: -223.320337 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.514 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -697.602829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.602829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.602829 (E_RNA) where: Base-Base interactions energy: -484.297 where: short stacking energy: -229.421 Base-Backbone interact. energy: -0.016 local terms energy: -213.289803 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -64.123 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: 261 Temperature: 1.050000 Total energy: -595.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865423 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -165.191 Base-Backbone interact. energy: -1.187 local terms energy: -202.895770 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -54.891 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -555.037474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037474 (E_RNA) where: Base-Base interactions energy: -361.554 where: short stacking energy: -162.362 Base-Backbone interact. energy: -1.104 local terms energy: -192.379568 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -464.998091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.998091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998091 (E_RNA) where: Base-Base interactions energy: -284.490 where: short stacking energy: -143.296 Base-Backbone interact. energy: -1.288 local terms energy: -179.220120 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -33.541 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -400.636934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636934 (E_RNA) where: Base-Base interactions energy: -230.250 where: short stacking energy: -125.014 Base-Backbone interact. energy: 0.135 local terms energy: -170.521526 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -29.237 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -324.841430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.841430 (E_RNA) where: Base-Base interactions energy: -193.372 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.082 local terms energy: -131.387666 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -182.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.801437 (E_RNA) where: Base-Base interactions energy: -73.434 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.448 local terms energy: -108.919432 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 3.023 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -217.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.462442 (E_RNA) where: Base-Base interactions energy: -96.006 where: short stacking energy: -53.420 Base-Backbone interact. energy: 0.119 local terms energy: -121.575684 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -1.427 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -698.539978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.539978 (E_RNA) where: Base-Base interactions energy: -486.809 where: short stacking energy: -200.905 Base-Backbone interact. energy: -1.136 local terms energy: -210.595006 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -700.080544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.080544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.080544 (E_RNA) where: Base-Base interactions energy: -464.557 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.600 local terms energy: -234.923897 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -711.900448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.900448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.900448 (E_RNA) where: Base-Base interactions energy: -487.051 where: short stacking energy: -226.405 Base-Backbone interact. energy: 0.336 local terms energy: -225.185967 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -64.911 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -617.325753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.325753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.325753 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -185.446 Base-Backbone interact. energy: -2.247 local terms energy: -221.639579 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -585.528687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528687 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.334 local terms energy: -196.388362 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.811 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -455.369051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.369051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.369051 (E_RNA) where: Base-Base interactions energy: -280.892 where: short stacking energy: -142.311 Base-Backbone interact. energy: -1.120 local terms energy: -173.357135 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.665 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -386.446821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.446821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.446821 (E_RNA) where: Base-Base interactions energy: -222.373 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.548 local terms energy: -163.526214 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -31.705 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -305.618556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.618556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.618556 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.377 local terms energy: -138.277138 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -1.256 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -280.360504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.360504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.360504 (E_RNA) where: Base-Base interactions energy: -159.487 where: short stacking energy: -83.098 Base-Backbone interact. energy: -1.777 local terms energy: -119.096239 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -2.518 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -188.167272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.167272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.167272 (E_RNA) where: Base-Base interactions energy: -61.040 where: short stacking energy: -54.703 Base-Backbone interact. energy: -0.280 local terms energy: -126.847098 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -28.514 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -702.365678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.365678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.365678 (E_RNA) where: Base-Base interactions energy: -489.033 where: short stacking energy: -203.934 Base-Backbone interact. energy: 0.937 local terms energy: -214.269661 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -697.851618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.851618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.851618 (E_RNA) where: Base-Base interactions energy: -472.033 where: short stacking energy: -207.015 Base-Backbone interact. energy: -1.673 local terms energy: -224.145669 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -61.811 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -679.567190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.567190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.567190 (E_RNA) where: Base-Base interactions energy: -459.194 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.347 local terms energy: -220.026529 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -64.725 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -628.123065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.123065 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -199.566 Base-Backbone interact. energy: -1.103 local terms energy: -205.755498 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -599.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578599 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -184.337 Base-Backbone interact. energy: -0.031 local terms energy: -196.269471 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -53.288 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -489.272946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.272946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272946 (E_RNA) where: Base-Base interactions energy: -301.828 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.206 local terms energy: -187.238978 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -31.978 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -403.552158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.552158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.552158 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -128.135 Base-Backbone interact. energy: 0.165 local terms energy: -156.738815 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -29.416 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -298.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649770 (E_RNA) where: Base-Base interactions energy: -164.143 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.134 local terms energy: -134.372774 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -10.685 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -263.260706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.260706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.260706 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -74.629 Base-Backbone interact. energy: -0.813 local terms energy: -124.710130 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -0.994 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: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -192.869048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.869048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.869048 (E_RNA) where: Base-Base interactions energy: -77.251 where: short stacking energy: -57.523 Base-Backbone interact. energy: -1.607 local terms energy: -114.010832 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -716.814462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.814462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.814462 (E_RNA) where: Base-Base interactions energy: -498.036 where: short stacking energy: -214.057 Base-Backbone interact. energy: 0.759 local terms energy: -219.537658 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -61.823 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -704.384742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384742 (E_RNA) where: Base-Base interactions energy: -489.698 where: short stacking energy: -201.946 Base-Backbone interact. energy: 0.240 local terms energy: -214.926927 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -709.549254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.549254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.549254 (E_RNA) where: Base-Base interactions energy: -479.971 where: short stacking energy: -216.823 Base-Backbone interact. energy: -0.416 local terms energy: -229.162497 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -63.945 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -606.414984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414984 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -196.520 Base-Backbone interact. energy: 0.012 local terms energy: -182.826260 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -55.742 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -594.468247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468247 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -183.489 Base-Backbone interact. energy: 0.330 local terms energy: -175.552542 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -464.692415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.692415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.692415 (E_RNA) where: Base-Base interactions energy: -286.335 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.249 local terms energy: -178.108352 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -32.737 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -397.165777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.165777 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.589 local terms energy: -154.434739 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -26.153 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -322.739473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.739473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.739473 (E_RNA) where: Base-Base interactions energy: -178.611 where: short stacking energy: -106.346 Base-Backbone interact. energy: 2.375 local terms energy: -146.503394 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -19.233 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -198.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.349939 (E_RNA) where: Base-Base interactions energy: -71.703 where: short stacking energy: -55.672 Base-Backbone interact. energy: -0.476 local terms energy: -126.171032 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 3.761 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -193.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.144086 (E_RNA) where: Base-Base interactions energy: -71.073 where: short stacking energy: -56.594 Base-Backbone interact. energy: -0.401 local terms energy: -121.670537 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -721.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.522683 (E_RNA) where: Base-Base interactions energy: -492.894 where: short stacking energy: -217.371 Base-Backbone interact. energy: -0.733 local terms energy: -227.895368 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -68.502 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -710.785015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.785015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.785015 (E_RNA) where: Base-Base interactions energy: -489.505 where: short stacking energy: -205.458 Base-Backbone interact. energy: -2.198 local terms energy: -219.082580 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -59.196 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -697.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287818 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -227.146 Base-Backbone interact. energy: -1.541 local terms energy: -224.604488 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -66.728 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -600.492584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492584 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -183.272 Base-Backbone interact. energy: -0.355 local terms energy: -207.714481 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -54.185 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -598.583296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583296 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.070 local terms energy: -191.747988 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.531 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -482.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.243419 (E_RNA) where: Base-Base interactions energy: -305.393 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.789 local terms energy: -176.061337 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -394.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.704927 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -108.578 Base-Backbone interact. energy: -1.065 local terms energy: -159.017467 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -26.087 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -215.354785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.354785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.354785 (E_RNA) where: Base-Base interactions energy: -79.925 where: short stacking energy: -62.452 Base-Backbone interact. energy: 0.245 local terms energy: -135.673968 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -1.245 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: 265 Temperature: 1.300000 Total energy: -286.769215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.769215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.769215 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -83.838 Base-Backbone interact. energy: 6.460 local terms energy: -139.005554 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -29.324 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -179.151553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151553 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -45.466 Base-Backbone interact. energy: -1.032 local terms energy: -123.168091 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: 5.236 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -717.376245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.376245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.376245 (E_RNA) where: Base-Base interactions energy: -499.021 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.414 local terms energy: -217.941593 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -700.001208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.001208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.001208 (E_RNA) where: Base-Base interactions energy: -480.059 where: short stacking energy: -216.630 Base-Backbone interact. energy: -0.636 local terms energy: -219.305415 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -66.380 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -685.418676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.418676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.418676 (E_RNA) where: Base-Base interactions energy: -462.495 where: short stacking energy: -213.789 Base-Backbone interact. energy: -0.131 local terms energy: -222.792208 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -36.436 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -608.426797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426797 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -179.623 Base-Backbone interact. energy: 0.043 local terms energy: -192.396385 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -615.893467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.893467 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -176.576 Base-Backbone interact. energy: -0.739 local terms energy: -213.569684 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -57.385 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -480.530693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530693 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.412 local terms energy: -186.416928 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -45.663 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -475.012068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012068 (E_RNA) where: Base-Base interactions energy: -302.555 where: short stacking energy: -144.680 Base-Backbone interact. energy: 0.524 local terms energy: -172.981146 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -211.204564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204564 (E_RNA) where: Base-Base interactions energy: -74.278 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.685 local terms energy: -136.242249 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -5.144 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -297.699932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.699932 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -82.531 Base-Backbone interact. energy: -2.165 local terms energy: -112.400789 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -2.066 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -231.823891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823891 (E_RNA) where: Base-Base interactions energy: -95.617 where: short stacking energy: -59.984 Base-Backbone interact. energy: -1.301 local terms energy: -134.905221 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -720.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.160494 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -207.101 Base-Backbone interact. energy: -1.138 local terms energy: -213.532497 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -57.257 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -698.357737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.357737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.357737 (E_RNA) where: Base-Base interactions energy: -480.838 where: short stacking energy: -227.740 Base-Backbone interact. energy: -0.004 local terms energy: -217.516130 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -698.443339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.443339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.443339 (E_RNA) where: Base-Base interactions energy: -479.706 where: short stacking energy: -214.267 Base-Backbone interact. energy: -1.968 local terms energy: -216.769602 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -61.643 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -618.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.678341 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -194.963 Base-Backbone interact. energy: -0.188 local terms energy: -209.147444 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -58.285 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -609.544229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544229 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -193.057 Base-Backbone interact. energy: -0.778 local terms energy: -191.673769 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -465.811233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.811233 (E_RNA) where: Base-Base interactions energy: -298.725 where: short stacking energy: -152.418 Base-Backbone interact. energy: -1.106 local terms energy: -165.980520 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -37.657 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -443.793464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.793464 (E_RNA) where: Base-Base interactions energy: -281.623 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.506 local terms energy: -161.664468 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -33.112 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -324.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.116075 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -86.880 Base-Backbone interact. energy: -1.146 local terms energy: -146.851370 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -21.525 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -213.768935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.768935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.768935 (E_RNA) where: Base-Base interactions energy: -90.143 where: short stacking energy: -66.339 Base-Backbone interact. energy: 0.278 local terms energy: -123.903895 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.568 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -228.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.128719 (E_RNA) where: Base-Base interactions energy: -101.237 where: short stacking energy: -48.329 Base-Backbone interact. energy: -0.699 local terms energy: -126.192284 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -0.516 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -718.566361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.566361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.566361 (E_RNA) where: Base-Base interactions energy: -495.104 where: short stacking energy: -229.631 Base-Backbone interact. energy: -0.008 local terms energy: -223.453586 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -713.363819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.363819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.363819 (E_RNA) where: Base-Base interactions energy: -504.760 where: short stacking energy: -200.633 Base-Backbone interact. energy: -1.035 local terms energy: -207.568915 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -703.475525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.475525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.475525 (E_RNA) where: Base-Base interactions energy: -483.853 where: short stacking energy: -216.640 Base-Backbone interact. energy: -1.755 local terms energy: -217.866673 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -615.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834428 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -184.284 Base-Backbone interact. energy: -0.219 local terms energy: -205.407225 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -618.841828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.841828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.841828 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -191.334 Base-Backbone interact. energy: -0.854 local terms energy: -207.279417 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -59.843 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -500.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164662 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -163.834 Base-Backbone interact. energy: -1.502 local terms energy: -181.685033 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -52.856 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -447.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307723 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.377 local terms energy: -161.787624 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -32.488 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -318.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.716408 (E_RNA) where: Base-Base interactions energy: -174.332 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.536 local terms energy: -143.848590 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -16.093 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -191.023811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.023811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.023811 (E_RNA) where: Base-Base interactions energy: -69.302 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.464 local terms energy: -121.257874 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.603 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -193.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.170636 (E_RNA) where: Base-Base interactions energy: -71.806 where: short stacking energy: -64.403 Base-Backbone interact. energy: -0.882 local terms energy: -120.482748 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -715.620194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.620194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.620194 (E_RNA) where: Base-Base interactions energy: -487.199 where: short stacking energy: -234.819 Base-Backbone interact. energy: -0.444 local terms energy: -227.977081 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -706.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.943923 (E_RNA) where: Base-Base interactions energy: -478.267 where: short stacking energy: -204.115 Base-Backbone interact. energy: -1.352 local terms energy: -227.324958 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -65.400 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -681.578059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.578059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578059 (E_RNA) where: Base-Base interactions energy: -472.263 where: short stacking energy: -193.417 Base-Backbone interact. energy: -2.736 local terms energy: -206.578735 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -607.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.551816 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -195.297 Base-Backbone interact. energy: -0.464 local terms energy: -200.553720 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -62.344 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -616.490421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.490421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.490421 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -180.981 Base-Backbone interact. energy: -1.043 local terms energy: -202.974423 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -494.738042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738042 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -150.921 Base-Backbone interact. energy: 1.768 local terms energy: -181.231636 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -40.464 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -483.976498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976498 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.302 local terms energy: -167.386837 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -37.170 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -325.442696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.442696 (E_RNA) where: Base-Base interactions energy: -171.308 where: short stacking energy: -97.595 Base-Backbone interact. energy: 0.801 local terms energy: -154.936204 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -18.456 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -213.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.414438 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.011 local terms energy: -132.854528 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -10.044 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: 269 Temperature: 1.350000 Total energy: -194.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.162392 (E_RNA) where: Base-Base interactions energy: -73.106 where: short stacking energy: -63.448 Base-Backbone interact. energy: -1.321 local terms energy: -119.735461 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: 0.266 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -736.023855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.023855 (E_RNA) where: Base-Base interactions energy: -500.684 where: short stacking energy: -222.192 Base-Backbone interact. energy: -1.333 local terms energy: -234.006772 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -723.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.984530 (E_RNA) where: Base-Base interactions energy: -481.563 where: short stacking energy: -227.390 Base-Backbone interact. energy: -1.520 local terms energy: -240.901472 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -68.427 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -691.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.889049 (E_RNA) where: Base-Base interactions energy: -474.373 where: short stacking energy: -193.877 Base-Backbone interact. energy: -1.682 local terms energy: -215.834232 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -616.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.295881 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.761 local terms energy: -192.347563 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -492.327372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.327372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327372 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.569 local terms energy: -176.683860 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -587.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961245 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.571 local terms energy: -192.027854 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -44.383 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -445.523730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.523730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.523730 (E_RNA) where: Base-Base interactions energy: -280.814 where: short stacking energy: -128.482 Base-Backbone interact. energy: 2.251 local terms energy: -166.960810 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -24.747 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -321.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.652297 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -103.262 Base-Backbone interact. energy: -1.324 local terms energy: -152.231547 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -14.335 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -240.155117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.155117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.155117 (E_RNA) where: Base-Base interactions energy: -110.835 where: short stacking energy: -62.008 Base-Backbone interact. energy: -2.022 local terms energy: -127.298301 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -4.692 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -191.302939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.302939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.302939 (E_RNA) where: Base-Base interactions energy: -86.891 where: short stacking energy: -73.542 Base-Backbone interact. energy: 3.809 local terms energy: -108.221527 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -726.950919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.950919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.950919 (E_RNA) where: Base-Base interactions energy: -503.176 where: short stacking energy: -222.979 Base-Backbone interact. energy: -1.223 local terms energy: -222.551317 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -64.714 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -734.145997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.145997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.145997 (E_RNA) where: Base-Base interactions energy: -501.340 where: short stacking energy: -229.305 Base-Backbone interact. energy: 5.803 local terms energy: -238.609531 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -69.739 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -669.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.622466 (E_RNA) where: Base-Base interactions energy: -476.291 where: short stacking energy: -203.118 Base-Backbone interact. energy: -0.125 local terms energy: -193.205753 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -593.574839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574839 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.403 local terms energy: -197.902658 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -503.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.665739 (E_RNA) where: Base-Base interactions energy: -323.516 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.180 local terms energy: -179.969661 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -580.348858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348858 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.218 local terms energy: -183.588329 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.648 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -445.429776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429776 (E_RNA) where: Base-Base interactions energy: -288.425 where: short stacking energy: -137.973 Base-Backbone interact. energy: 3.178 local terms energy: -160.182442 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -28.557 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: 271 Temperature: 1.250000 Total energy: -308.373662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373662 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.860 local terms energy: -138.893795 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -12.216 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -241.501448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501448 (E_RNA) where: Base-Base interactions energy: -113.418 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.516 local terms energy: -127.567605 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -15.998 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -180.559415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.559415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.559415 (E_RNA) where: Base-Base interactions energy: -76.268 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.029 local terms energy: -104.262756 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -724.427829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.427829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427829 (E_RNA) where: Base-Base interactions energy: -493.539 where: short stacking energy: -233.745 Base-Backbone interact. energy: -0.638 local terms energy: -230.251429 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -65.885 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -703.891478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.891478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.891478 (E_RNA) where: Base-Base interactions energy: -487.730 where: short stacking energy: -201.966 Base-Backbone interact. energy: -0.438 local terms energy: -215.722944 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -61.874 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -686.185954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.185954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.185954 (E_RNA) where: Base-Base interactions energy: -480.202 where: short stacking energy: -197.718 Base-Backbone interact. energy: -0.979 local terms energy: -205.005031 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -51.677 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -598.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754149 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -183.984 Base-Backbone interact. energy: 2.579 local terms energy: -193.818904 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -54.427 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.301285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301285 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.683 local terms energy: -186.483530 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -513.050282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050282 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.817 local terms energy: -174.567789 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -24.863 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -399.178421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.178421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178421 (E_RNA) where: Base-Base interactions energy: -235.315 where: short stacking energy: -109.134 Base-Backbone interact. energy: 0.327 local terms energy: -164.190322 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -26.749 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -372.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689317 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -99.450 Base-Backbone interact. energy: -1.803 local terms energy: -146.705250 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -16.169 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -249.397803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.397803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.397803 (E_RNA) where: Base-Base interactions energy: -112.601 where: short stacking energy: -64.068 Base-Backbone interact. energy: -1.083 local terms energy: -135.713649 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -9.449 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -164.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.901149 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -30.023 Base-Backbone interact. energy: 0.183 local terms energy: -124.440222 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: 11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -729.146729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.146729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.146729 (E_RNA) where: Base-Base interactions energy: -500.758 where: short stacking energy: -238.574 Base-Backbone interact. energy: -0.873 local terms energy: -227.515891 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -716.944864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.944864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.944864 (E_RNA) where: Base-Base interactions energy: -488.537 where: short stacking energy: -220.201 Base-Backbone interact. energy: -0.761 local terms energy: -227.646892 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -66.849 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -687.859846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.859846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.859846 (E_RNA) where: Base-Base interactions energy: -472.153 where: short stacking energy: -199.192 Base-Backbone interact. energy: 0.169 local terms energy: -215.875969 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -56.038 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -602.998080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998080 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -179.699 Base-Backbone interact. energy: -1.504 local terms energy: -191.648600 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -563.939622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939622 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.773 local terms energy: -172.860806 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -44.184 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: 273 Temperature: 1.150000 Total energy: -535.934221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934221 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.145 local terms energy: -180.101415 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -45.285 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -405.298593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.298593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.298593 (E_RNA) where: Base-Base interactions energy: -250.256 where: short stacking energy: -129.550 Base-Backbone interact. energy: 0.506 local terms energy: -155.548703 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -36.402 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -380.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.010676 (E_RNA) where: Base-Base interactions energy: -225.457 where: short stacking energy: -122.386 Base-Backbone interact. energy: 0.381 local terms energy: -154.934626 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -22.977 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -264.751902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.751902 (E_RNA) where: Base-Base interactions energy: -129.401 where: short stacking energy: -82.863 Base-Backbone interact. energy: 1.389 local terms energy: -136.739851 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -0.535 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -169.245860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.245860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.245860 (E_RNA) where: Base-Base interactions energy: -67.025 where: short stacking energy: -40.581 Base-Backbone interact. energy: 2.992 local terms energy: -105.212572 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -731.433787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.433787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.433787 (E_RNA) where: Base-Base interactions energy: -487.431 where: short stacking energy: -241.472 Base-Backbone interact. energy: -0.003 local terms energy: -243.999982 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -66.476 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -695.398351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.398351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.398351 (E_RNA) where: Base-Base interactions energy: -483.398 where: short stacking energy: -216.135 Base-Backbone interact. energy: -0.926 local terms energy: -211.073960 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -61.573 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -676.233539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.233539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.233539 (E_RNA) where: Base-Base interactions energy: -464.277 where: short stacking energy: -205.098 Base-Backbone interact. energy: -0.591 local terms energy: -211.365208 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -53.862 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512715 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.250 local terms energy: -202.593944 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -579.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827599 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.681 local terms energy: -196.920505 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.629 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -512.293167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.293167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.293167 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.971 local terms energy: -180.810312 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -48.920 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -410.790903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.790903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790903 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -125.352 Base-Backbone interact. energy: -2.592 local terms energy: -172.530419 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -396.264981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.264981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.264981 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.264 local terms energy: -142.990378 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -28.462 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -233.477146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.477146 (E_RNA) where: Base-Base interactions energy: -113.737 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.209 local terms energy: -119.531436 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -0.845 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -193.081312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.081312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.081312 (E_RNA) where: Base-Base interactions energy: -76.426 where: short stacking energy: -45.202 Base-Backbone interact. energy: 0.540 local terms energy: -117.195021 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: 7.197 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -738.363988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.363988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.363988 (E_RNA) where: Base-Base interactions energy: -492.900 where: short stacking energy: -239.676 Base-Backbone interact. energy: 0.504 local terms energy: -245.967318 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -693.474906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.474906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.474906 (E_RNA) where: Base-Base interactions energy: -474.345 where: short stacking energy: -212.429 Base-Backbone interact. energy: 2.006 local terms energy: -221.136239 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -669.816812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.816812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.816812 (E_RNA) where: Base-Base interactions energy: -458.583 where: short stacking energy: -184.723 Base-Backbone interact. energy: -0.243 local terms energy: -210.990862 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -627.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.371936 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.261 local terms energy: -205.131543 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -51.419 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.174429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174429 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.426 local terms energy: -192.129183 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -47.750 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -502.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421007 (E_RNA) where: Base-Base interactions energy: -321.770 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.154 local terms energy: -180.497307 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -43.194 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -427.010291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.010291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.010291 (E_RNA) where: Base-Base interactions energy: -263.164 where: short stacking energy: -138.975 Base-Backbone interact. energy: -1.381 local terms energy: -162.466021 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -24.833 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -383.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.619046 (E_RNA) where: Base-Base interactions energy: -218.656 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.307 local terms energy: -164.655971 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -27.615 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -245.483870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.483870 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.753 local terms energy: -122.242577 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -6.180 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: 275 Temperature: 1.350000 Total energy: -178.150465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.150465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.150465 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -55.482 Base-Backbone interact. energy: 0.670 local terms energy: -114.145714 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 7.029 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -733.771332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.771332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.771332 (E_RNA) where: Base-Base interactions energy: -505.232 where: short stacking energy: -234.696 Base-Backbone interact. energy: -0.149 local terms energy: -228.390199 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -66.713 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -694.697977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.697977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.697977 (E_RNA) where: Base-Base interactions energy: -481.000 where: short stacking energy: -195.668 Base-Backbone interact. energy: 0.577 local terms energy: -214.274739 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -56.406 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -634.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.130547 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -188.708 Base-Backbone interact. energy: -0.064 local terms energy: -221.345411 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -56.311 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -664.315379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.315379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.315379 (E_RNA) where: Base-Base interactions energy: -458.494 where: short stacking energy: -191.057 Base-Backbone interact. energy: -0.646 local terms energy: -205.175174 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -600.286712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.286712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286712 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.409 local terms energy: -215.734960 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -61.051 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -518.566797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.566797 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.248 local terms energy: -194.420925 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -43.941 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: 276 Temperature: 1.200000 Total energy: -395.930006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.930006 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -123.113 Base-Backbone interact. energy: 0.507 local terms energy: -155.176298 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -26.353 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -398.326615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.326615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.326615 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -130.720 Base-Backbone interact. energy: 1.310 local terms energy: -143.190965 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -21.770 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -183.028685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.028685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.028685 (E_RNA) where: Base-Base interactions energy: -54.179 where: short stacking energy: -48.431 Base-Backbone interact. energy: -0.028 local terms energy: -128.821795 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 1.021 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -216.816588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816588 (E_RNA) where: Base-Base interactions energy: -98.152 where: short stacking energy: -66.138 Base-Backbone interact. energy: 0.118 local terms energy: -118.783303 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -731.851089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.851089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.851089 (E_RNA) where: Base-Base interactions energy: -498.206 where: short stacking energy: -236.171 Base-Backbone interact. energy: -2.108 local terms energy: -231.537096 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -70.142 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -690.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.652239 (E_RNA) where: Base-Base interactions energy: -478.922 where: short stacking energy: -209.175 Base-Backbone interact. energy: -0.735 local terms energy: -210.995067 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -62.187 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -640.260975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.260975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.260975 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -191.184 Base-Backbone interact. energy: -0.123 local terms energy: -208.767697 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -57.201 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -678.625647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.625647 (E_RNA) where: Base-Base interactions energy: -471.461 where: short stacking energy: -198.807 Base-Backbone interact. energy: 1.406 local terms energy: -208.570846 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -53.975 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -614.859779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.859779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.859779 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -202.158 Base-Backbone interact. energy: 0.302 local terms energy: -213.754914 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -59.419 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -490.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988714 (E_RNA) where: Base-Base interactions energy: -310.910 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.137 local terms energy: -179.941517 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -36.852 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -379.245868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.245868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.245868 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.911 local terms energy: -153.462442 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -374.449880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.449880 (E_RNA) where: Base-Base interactions energy: -224.118 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.387 local terms energy: -149.944573 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -23.776 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -195.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.558834 (E_RNA) where: Base-Base interactions energy: -93.738 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.878 local terms energy: -100.942820 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: 9.258 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -188.256789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256789 (E_RNA) where: Base-Base interactions energy: -60.613 where: short stacking energy: -52.511 Base-Backbone interact. energy: 0.212 local terms energy: -127.856072 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -2.850 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -722.660751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.660751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.660751 (E_RNA) where: Base-Base interactions energy: -479.976 where: short stacking energy: -232.854 Base-Backbone interact. energy: -1.194 local terms energy: -241.490577 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -707.549109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.549109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.549109 (E_RNA) where: Base-Base interactions energy: -486.820 where: short stacking energy: -203.942 Base-Backbone interact. energy: -0.638 local terms energy: -220.090710 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -61.763 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -667.291909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.291909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.291909 (E_RNA) where: Base-Base interactions energy: -465.564 where: short stacking energy: -191.300 Base-Backbone interact. energy: -0.543 local terms energy: -201.185119 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -48.869 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059165 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.217 local terms energy: -193.072593 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -43.449 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -576.578940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578940 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -185.015 Base-Backbone interact. energy: -1.448 local terms energy: -182.044332 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -539.377830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377830 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -156.205 Base-Backbone interact. energy: -1.159 local terms energy: -182.840156 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -38.210 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -390.896555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896555 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -118.777 Base-Backbone interact. energy: 0.769 local terms energy: -147.980864 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -388.221513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.221513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.221513 (E_RNA) where: Base-Base interactions energy: -244.021 where: short stacking energy: -112.633 Base-Backbone interact. energy: -0.374 local terms energy: -143.827020 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -16.420 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -192.526463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.526463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.526463 (E_RNA) where: Base-Base interactions energy: -78.639 where: short stacking energy: -68.817 Base-Backbone interact. energy: 6.173 local terms energy: -120.060096 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -179.548453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.548453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.548453 (E_RNA) where: Base-Base interactions energy: -65.316 where: short stacking energy: -40.898 Base-Backbone interact. energy: 0.459 local terms energy: -114.691353 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: 10.472 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: 279 Temperature: 0.900000 Total energy: -743.462485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.462485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.462485 (E_RNA) where: Base-Base interactions energy: -506.804 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.177 local terms energy: -236.481067 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -60.210 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -706.081908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.081908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.081908 (E_RNA) where: Base-Base interactions energy: -490.696 where: short stacking energy: -204.535 Base-Backbone interact. energy: -0.467 local terms energy: -214.918046 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -668.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368002 (E_RNA) where: Base-Base interactions energy: -476.944 where: short stacking energy: -193.477 Base-Backbone interact. energy: 0.369 local terms energy: -191.793400 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -47.679 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860013 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -177.268 Base-Backbone interact. energy: -0.385 local terms energy: -198.892546 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.137 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -588.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777722 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.242 local terms energy: -193.535185 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -56.330 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -509.820605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.820605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.820605 (E_RNA) where: Base-Base interactions energy: -336.777 where: short stacking energy: -141.939 Base-Backbone interact. energy: 0.823 local terms energy: -173.867505 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -35.448 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -418.702512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.702512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.702512 (E_RNA) where: Base-Base interactions energy: -263.233 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.263 local terms energy: -155.206510 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -36.121 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -390.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306344 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.375 local terms energy: -141.467874 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -204.435291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.435291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.435291 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.955 local terms energy: -131.393399 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: 5.682 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -180.464145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.464145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.464145 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -50.403 Base-Backbone interact. energy: -0.474 local terms energy: -120.444489 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -15.056 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -734.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.071309 (E_RNA) where: Base-Base interactions energy: -497.184 where: short stacking energy: -232.012 Base-Backbone interact. energy: -0.101 local terms energy: -236.786824 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -66.854 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -693.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.889382 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -203.561 Base-Backbone interact. energy: 1.658 local terms energy: -217.237439 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -61.402 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -659.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.922944 (E_RNA) where: Base-Base interactions energy: -457.832 where: short stacking energy: -194.527 Base-Backbone interact. energy: -3.918 local terms energy: -198.173420 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -597.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856614 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -188.628 Base-Backbone interact. energy: -0.396 local terms energy: -196.029238 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -55.553 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -597.759989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759989 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.398 local terms energy: -195.925264 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.889 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -506.674407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674407 (E_RNA) where: Base-Base interactions energy: -330.225 where: short stacking energy: -142.159 Base-Backbone interact. energy: 0.235 local terms energy: -176.684245 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -28.565 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -395.601274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.601274 (E_RNA) where: Base-Base interactions energy: -232.519 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.567 local terms energy: -162.515239 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -21.414 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -364.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.871071 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -102.454 Base-Backbone interact. energy: -1.715 local terms energy: -148.913201 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -18.974 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -189.939033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.939033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.939033 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -59.718 Base-Backbone interact. energy: 0.711 local terms energy: -127.963166 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.681 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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -170.429217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.429217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.429217 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -40.212 Base-Backbone interact. energy: 0.375 local terms energy: -109.529466 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -716.881093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.881093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.881093 (E_RNA) where: Base-Base interactions energy: -491.587 where: short stacking energy: -231.047 Base-Backbone interact. energy: -1.266 local terms energy: -224.027908 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -60.384 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -694.499396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.499396 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -210.085 Base-Backbone interact. energy: 2.180 local terms energy: -213.555474 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -64.644 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -659.665109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.665109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.665109 (E_RNA) where: Base-Base interactions energy: -447.416 where: short stacking energy: -187.496 Base-Backbone interact. energy: -1.490 local terms energy: -210.759216 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -609.192380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192380 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -179.354 Base-Backbone interact. energy: 0.419 local terms energy: -204.330393 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -56.469 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: 281 Temperature: 1.100000 Total energy: -617.042716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.042716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042716 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.218 local terms energy: -197.021048 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -49.352 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -525.379652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379652 (E_RNA) where: Base-Base interactions energy: -343.861 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.524 local terms energy: -180.995423 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -41.455 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -377.215506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.215506 (E_RNA) where: Base-Base interactions energy: -237.506 where: short stacking energy: -104.753 Base-Backbone interact. energy: -1.829 local terms energy: -137.880399 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -15.829 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -431.851210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.851210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.851210 (E_RNA) where: Base-Base interactions energy: -285.490 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.290 local terms energy: -146.071211 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -19.616 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -187.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.385570 (E_RNA) where: Base-Base interactions energy: -68.950 where: short stacking energy: -48.274 Base-Backbone interact. energy: 2.086 local terms energy: -120.521359 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: 4.246 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: 281 Temperature: 1.350000 Total energy: -188.614789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.614789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.614789 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -51.670 Base-Backbone interact. energy: 0.536 local terms energy: -103.824506 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: 5.361 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: 282 Temperature: 0.900000 Total energy: -729.869390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.869390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.869390 (E_RNA) where: Base-Base interactions energy: -489.785 where: short stacking energy: -235.615 Base-Backbone interact. energy: -0.044 local terms energy: -240.040448 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -691.181846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.181846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.181846 (E_RNA) where: Base-Base interactions energy: -475.693 where: short stacking energy: -209.410 Base-Backbone interact. energy: -0.307 local terms energy: -215.182441 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -57.932 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -667.903645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.903645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.903645 (E_RNA) where: Base-Base interactions energy: -467.616 where: short stacking energy: -194.403 Base-Backbone interact. energy: -1.158 local terms energy: -199.129844 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -25.847 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -597.911868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911868 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -184.553 Base-Backbone interact. energy: -1.043 local terms energy: -199.919100 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -53.155 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: 282 Temperature: 1.100000 Total energy: -627.257712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.257712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.257712 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -196.637 Base-Backbone interact. energy: -0.079 local terms energy: -209.785217 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -35.533 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -508.732160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732160 (E_RNA) where: Base-Base interactions energy: -343.374 where: short stacking energy: -149.499 Base-Backbone interact. energy: -2.320 local terms energy: -163.038319 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -29.654 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -455.505958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.505958 (E_RNA) where: Base-Base interactions energy: -282.094 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.258 local terms energy: -173.154184 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -39.392 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -413.166849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166849 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -111.664 Base-Backbone interact. energy: 0.105 local terms energy: -158.121916 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.010 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -194.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.357546 (E_RNA) where: Base-Base interactions energy: -78.702 where: short stacking energy: -65.272 Base-Backbone interact. energy: -1.272 local terms energy: -114.383137 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.336 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -196.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.300288 (E_RNA) where: Base-Base interactions energy: -81.673 where: short stacking energy: -65.616 Base-Backbone interact. energy: 0.422 local terms energy: -115.049426 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: 1.695 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -737.531597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.531597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.531597 (E_RNA) where: Base-Base interactions energy: -494.385 where: short stacking energy: -236.133 Base-Backbone interact. energy: -0.064 local terms energy: -243.082286 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -697.439483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.439483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.439483 (E_RNA) where: Base-Base interactions energy: -473.109 where: short stacking energy: -198.161 Base-Backbone interact. energy: -0.849 local terms energy: -223.481726 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -64.613 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -658.369121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.369121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.369121 (E_RNA) where: Base-Base interactions energy: -464.562 where: short stacking energy: -198.578 Base-Backbone interact. energy: -0.773 local terms energy: -193.034122 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -50.908 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -606.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906326 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.794 local terms energy: -192.003297 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -46.413 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -587.051127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051127 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -183.652 Base-Backbone interact. energy: 0.200 local terms energy: -184.663375 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -44.625 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: 283 Temperature: 1.150000 Total energy: -505.013430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013430 (E_RNA) where: Base-Base interactions energy: -325.874 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.819 local terms energy: -178.320435 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -41.269 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -468.131811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.131811 (E_RNA) where: Base-Base interactions energy: -298.283 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.637 local terms energy: -169.212149 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -413.704937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.704937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.704937 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.391 local terms energy: -150.883992 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -24.273 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -204.790504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.790504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.790504 (E_RNA) where: Base-Base interactions energy: -90.236 where: short stacking energy: -60.333 Base-Backbone interact. energy: -1.370 local terms energy: -113.184490 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: 1.184 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -182.183565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.183565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.183565 (E_RNA) where: Base-Base interactions energy: -63.563 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.246 local terms energy: -118.374292 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.221 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -732.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.016850 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -239.593 Base-Backbone interact. energy: -0.258 local terms energy: -231.958128 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -69.869 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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -697.079187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.079187 (E_RNA) where: Base-Base interactions energy: -486.714 where: short stacking energy: -212.834 Base-Backbone interact. energy: -1.227 local terms energy: -209.138541 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -681.358617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.358617 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -190.707 Base-Backbone interact. energy: 0.067 local terms energy: -213.098493 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -52.788 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -623.696424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.696424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.696424 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -194.588 Base-Backbone interact. energy: 0.687 local terms energy: -200.564898 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -50.440 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -519.793056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.793056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793056 (E_RNA) where: Base-Base interactions energy: -344.319 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.415 local terms energy: -175.059457 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -39.482 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -578.905698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.905698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905698 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.797 local terms energy: -194.439904 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -47.614 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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -456.959758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.959758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.959758 (E_RNA) where: Base-Base interactions energy: -293.268 where: short stacking energy: -147.498 Base-Backbone interact. energy: -1.881 local terms energy: -161.810911 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -29.859 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -455.430384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.430384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.430384 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -131.011 Base-Backbone interact. energy: 0.454 local terms energy: -167.677022 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -34.914 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -224.030961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.030961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030961 (E_RNA) where: Base-Base interactions energy: -87.268 where: short stacking energy: -53.396 Base-Backbone interact. energy: 0.421 local terms energy: -137.184017 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: 5.964 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -184.591378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.591378 (E_RNA) where: Base-Base interactions energy: -71.330 where: short stacking energy: -69.455 Base-Backbone interact. energy: -1.407 local terms energy: -111.854044 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -740.238991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.238991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.238991 (E_RNA) where: Base-Base interactions energy: -502.505 where: short stacking energy: -235.463 Base-Backbone interact. energy: -0.352 local terms energy: -237.381244 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -70.855 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -696.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.984715 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -199.438 Base-Backbone interact. energy: 0.734 local terms energy: -212.126762 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -685.087692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.087692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.087692 (E_RNA) where: Base-Base interactions energy: -446.103 where: short stacking energy: -210.653 Base-Backbone interact. energy: -1.027 local terms energy: -237.957716 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -66.577 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -544.644134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.644134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644134 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -145.374 Base-Backbone interact. energy: 0.759 local terms energy: -192.160252 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -39.132 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -578.776063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776063 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.739 local terms energy: -185.718228 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -52.307 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -553.637705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637705 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -172.177 Base-Backbone interact. energy: -1.233 local terms energy: -188.991698 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -45.390 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: 285 Temperature: 1.200000 Total energy: -418.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.475223 (E_RNA) where: Base-Base interactions energy: -269.971 where: short stacking energy: -127.167 Base-Backbone interact. energy: -0.888 local terms energy: -147.615900 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -24.712 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -506.566815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566815 (E_RNA) where: Base-Base interactions energy: -347.201 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.726 local terms energy: -158.639280 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -36.191 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -235.838035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.838035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.838035 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -63.667 Base-Backbone interact. energy: 1.594 local terms energy: -121.927760 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -1.038 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -177.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.149250 (E_RNA) where: Base-Base interactions energy: -56.962 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.826 local terms energy: -119.360864 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.264 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: 286 Temperature: 0.900000 Total energy: -726.029808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.029808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.029808 (E_RNA) where: Base-Base interactions energy: -493.081 where: short stacking energy: -233.324 Base-Backbone interact. energy: -0.041 local terms energy: -232.907603 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -68.093 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -687.685798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.685798 (E_RNA) where: Base-Base interactions energy: -486.821 where: short stacking energy: -200.907 Base-Backbone interact. energy: -3.204 local terms energy: -197.660538 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -696.993826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.993826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.993826 (E_RNA) where: Base-Base interactions energy: -480.408 where: short stacking energy: -214.436 Base-Backbone interact. energy: -0.606 local terms energy: -215.980159 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -66.770 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -563.110103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110103 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -165.015 Base-Backbone interact. energy: -1.943 local terms energy: -186.854557 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -41.547 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -553.207686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.207686 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.582 local terms energy: -172.408534 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.419 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.609195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609195 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.997 local terms energy: -181.451497 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -27.406 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -492.327347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.327347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327347 (E_RNA) where: Base-Base interactions energy: -332.427 where: short stacking energy: -154.755 Base-Backbone interact. energy: 0.388 local terms energy: -160.288556 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -41.172 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: 286 Temperature: 1.250000 Total energy: -398.226462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.226462 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.428 local terms energy: -146.887130 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -22.943 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -278.970069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.970069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.970069 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -94.884 Base-Backbone interact. energy: 0.005 local terms energy: -136.194061 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -7.055 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -185.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.708134 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -58.282 Base-Backbone interact. energy: 0.947 local terms energy: -112.596699 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -733.405191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.405191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.405191 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.004 local terms energy: -237.088676 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -72.368 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -709.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.063305 (E_RNA) where: Base-Base interactions energy: -490.530 where: short stacking energy: -203.215 Base-Backbone interact. energy: 0.370 local terms energy: -218.903036 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -65.200 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -671.648464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.648464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.648464 (E_RNA) where: Base-Base interactions energy: -468.582 where: short stacking energy: -199.245 Base-Backbone interact. energy: -0.787 local terms energy: -202.279774 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -47.586 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -593.005227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005227 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.667 local terms energy: -191.519688 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -48.612 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: 287 Temperature: 1.100000 Total energy: -548.486234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486234 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -163.156 Base-Backbone interact. energy: 1.967 local terms energy: -184.763433 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.737 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -562.676885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676885 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.500 local terms energy: -192.198922 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -500.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801990 (E_RNA) where: Base-Base interactions energy: -330.791 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.755 local terms energy: -169.256066 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.951 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -386.207890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207890 (E_RNA) where: Base-Base interactions energy: -240.920 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.614 local terms energy: -144.673429 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -11.193 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -235.526596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.526596 (E_RNA) where: Base-Base interactions energy: -110.319 where: short stacking energy: -65.111 Base-Backbone interact. energy: 0.207 local terms energy: -125.414154 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -2.952 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -173.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.865405 (E_RNA) where: Base-Base interactions energy: -62.125 where: short stacking energy: -59.785 Base-Backbone interact. energy: -1.041 local terms energy: -110.700142 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -732.337941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.337941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.337941 (E_RNA) where: Base-Base interactions energy: -501.122 where: short stacking energy: -238.527 Base-Backbone interact. energy: -0.048 local terms energy: -231.168524 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -73.828 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -716.113629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.113629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.113629 (E_RNA) where: Base-Base interactions energy: -476.881 where: short stacking energy: -220.137 Base-Backbone interact. energy: -1.842 local terms energy: -237.390803 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -678.532771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.532771 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -197.817 Base-Backbone interact. energy: -0.393 local terms energy: -198.850513 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.508 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -626.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.376801 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -190.793 Base-Backbone interact. energy: -0.466 local terms energy: -207.135904 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -576.105589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105589 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -179.413 Base-Backbone interact. energy: -0.535 local terms energy: -198.277596 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -540.421661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.421661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.421661 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -153.765 Base-Backbone interact. energy: -1.247 local terms energy: -170.680587 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.196 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -464.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331962 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.297 local terms energy: -167.504259 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -372.524035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524035 (E_RNA) where: Base-Base interactions energy: -232.613 where: short stacking energy: -114.580 Base-Backbone interact. energy: 3.182 local terms energy: -143.092204 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -15.731 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -231.445572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.445572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.445572 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -60.050 Base-Backbone interact. energy: 0.767 local terms energy: -139.723382 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -8.678 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -181.179028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.179028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.179028 (E_RNA) where: Base-Base interactions energy: -54.735 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.400 local terms energy: -126.043407 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: 1.803 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: 289 Temperature: 0.900000 Total energy: -722.638760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.638760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.638760 (E_RNA) where: Base-Base interactions energy: -490.466 where: short stacking energy: -228.769 Base-Backbone interact. energy: -0.693 local terms energy: -231.479457 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -67.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -718.287544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.287544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.287544 (E_RNA) where: Base-Base interactions energy: -492.059 where: short stacking energy: -214.294 Base-Backbone interact. energy: -0.632 local terms energy: -225.596581 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -69.274 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -679.365974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.365974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.365974 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -201.453 Base-Backbone interact. energy: 0.041 local terms energy: -198.479193 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -54.247 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -578.385926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385926 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -177.665 Base-Backbone interact. energy: -1.105 local terms energy: -205.827797 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -599.368512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368512 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -189.727 Base-Backbone interact. energy: -0.871 local terms energy: -198.749606 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -508.200014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200014 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -149.117 Base-Backbone interact. energy: 0.391 local terms energy: -161.044646 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -505.274715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274715 (E_RNA) where: Base-Base interactions energy: -357.150 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.143 local terms energy: -147.982596 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -33.081 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: 289 Temperature: 1.250000 Total energy: -390.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239874 (E_RNA) where: Base-Base interactions energy: -249.224 where: short stacking energy: -128.830 Base-Backbone interact. energy: 4.076 local terms energy: -145.091086 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -28.238 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -246.616748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616748 (E_RNA) where: Base-Base interactions energy: -119.447 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.716 local terms energy: -126.453793 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: 1.974 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -181.740042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.740042 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.315 local terms energy: -121.578915 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: 7.911 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -734.956522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.956522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.956522 (E_RNA) where: Base-Base interactions energy: -511.839 where: short stacking energy: -212.319 Base-Backbone interact. energy: -0.121 local terms energy: -222.997010 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -702.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.697753 (E_RNA) where: Base-Base interactions energy: -470.580 where: short stacking energy: -212.849 Base-Backbone interact. energy: 0.705 local terms energy: -232.822858 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -65.705 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -666.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.229450 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -191.496 Base-Backbone interact. energy: -1.922 local terms energy: -202.637243 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -53.194 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -594.490605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490605 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -187.452 Base-Backbone interact. energy: -0.111 local terms energy: -210.964373 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -54.092 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -609.866934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866934 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -185.784 Base-Backbone interact. energy: 0.040 local terms energy: -191.466835 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -24.524 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -498.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535428 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -150.192 Base-Backbone interact. energy: 1.462 local terms energy: -177.028893 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -33.727 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -479.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699089 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -148.298 Base-Backbone interact. energy: 0.559 local terms energy: -152.210258 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.232 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -377.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.887115 (E_RNA) where: Base-Base interactions energy: -220.217 where: short stacking energy: -93.506 Base-Backbone interact. energy: -1.051 local terms energy: -156.620011 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -25.659 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -247.187704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.187704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.187704 (E_RNA) where: Base-Base interactions energy: -110.108 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.206 local terms energy: -136.872963 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.413 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -204.107936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107936 (E_RNA) where: Base-Base interactions energy: -64.669 where: short stacking energy: -54.109 Base-Backbone interact. energy: 0.991 local terms energy: -140.430537 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -21.300 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -734.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.471775 (E_RNA) where: Base-Base interactions energy: -517.866 where: short stacking energy: -228.003 Base-Backbone interact. energy: -0.808 local terms energy: -215.797607 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -681.679787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.679787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679787 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -188.641 Base-Backbone interact. energy: -2.240 local terms energy: -211.869979 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -52.370 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -718.040507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.040507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.040507 (E_RNA) where: Base-Base interactions energy: -486.732 where: short stacking energy: -227.118 Base-Backbone interact. energy: -0.008 local terms energy: -231.300752 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -66.289 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -614.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733038 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -177.373 Base-Backbone interact. energy: -2.459 local terms energy: -213.747069 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -55.668 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -591.620725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620725 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.489 local terms energy: -184.040752 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.707 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -536.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591714 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -159.063 Base-Backbone interact. energy: -1.485 local terms energy: -182.402487 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -40.599 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -475.431978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431978 (E_RNA) where: Base-Base interactions energy: -302.878 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.155 local terms energy: -172.399264 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -34.286 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: 291 Temperature: 1.250000 Total energy: -418.207724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.207724 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -131.548 Base-Backbone interact. energy: 0.673 local terms energy: -160.889322 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -37.984 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -213.627211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627211 (E_RNA) where: Base-Base interactions energy: -99.172 where: short stacking energy: -52.542 Base-Backbone interact. energy: 0.315 local terms energy: -114.770764 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: 5.145 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: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -186.702443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.702443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.702443 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -42.599 Base-Backbone interact. energy: -1.908 local terms energy: -110.783508 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -700.498320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.498320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.498320 (E_RNA) where: Base-Base interactions energy: -490.201 where: short stacking energy: -198.804 Base-Backbone interact. energy: -3.346 local terms energy: -206.951382 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -55.382 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -721.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.344243 (E_RNA) where: Base-Base interactions energy: -502.430 where: short stacking energy: -216.778 Base-Backbone interact. energy: -0.380 local terms energy: -218.534261 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -66.843 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: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -703.514824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.514824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.514824 (E_RNA) where: Base-Base interactions energy: -481.157 where: short stacking energy: -214.288 Base-Backbone interact. energy: -0.434 local terms energy: -221.923864 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -34.943 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.461675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461675 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -179.330 Base-Backbone interact. energy: 0.877 local terms energy: -210.812122 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -32.591 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568676 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -185.168 Base-Backbone interact. energy: 1.602 local terms energy: -188.520903 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -45.062 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -553.820250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820250 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.271 local terms energy: -174.303233 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -449.270147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.270147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270147 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.175 local terms energy: -165.385135 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -28.037 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -418.915307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.915307 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.655 local terms energy: -162.843644 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -28.228 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -188.680444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.680444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.680444 (E_RNA) where: Base-Base interactions energy: -76.415 where: short stacking energy: -60.676 Base-Backbone interact. energy: 1.595 local terms energy: -113.860641 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: 4.534 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -186.413124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413124 (E_RNA) where: Base-Base interactions energy: -78.804 where: short stacking energy: -69.039 Base-Backbone interact. energy: 0.551 local terms energy: -108.160530 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -704.429988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.429988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.429988 (E_RNA) where: Base-Base interactions energy: -499.412 where: short stacking energy: -199.093 Base-Backbone interact. energy: -4.088 local terms energy: -200.930793 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -55.582 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -714.275480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.275480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.275480 (E_RNA) where: Base-Base interactions energy: -488.738 where: short stacking energy: -213.369 Base-Backbone interact. energy: 0.604 local terms energy: -226.141906 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -689.048063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.048063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.048063 (E_RNA) where: Base-Base interactions energy: -464.585 where: short stacking energy: -210.615 Base-Backbone interact. energy: -0.013 local terms energy: -224.449880 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.226577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226577 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -193.188 Base-Backbone interact. energy: -1.280 local terms energy: -188.764623 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.513 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -566.518955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518955 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.042 local terms energy: -172.704996 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -40.119 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -581.625941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625941 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -179.885 Base-Backbone interact. energy: 4.465 local terms energy: -201.867686 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -466.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099641 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -138.824 Base-Backbone interact. energy: -1.123 local terms energy: -181.252502 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -32.918 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -421.894038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.894038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.894038 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.155 local terms energy: -166.993497 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.061 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -201.537989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.537989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.537989 (E_RNA) where: Base-Base interactions energy: -100.758 where: short stacking energy: -59.394 Base-Backbone interact. energy: 1.143 local terms energy: -101.922891 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: 9.311 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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -185.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.220258 (E_RNA) where: Base-Base interactions energy: -76.207 where: short stacking energy: -67.255 Base-Backbone interact. energy: 2.037 local terms energy: -111.050156 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -19.135 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -739.673394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.673394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.673394 (E_RNA) where: Base-Base interactions energy: -511.712 where: short stacking energy: -220.176 Base-Backbone interact. energy: 1.028 local terms energy: -228.989398 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -29.669 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -697.573044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.573044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.573044 (E_RNA) where: Base-Base interactions energy: -492.689 where: short stacking energy: -200.471 Base-Backbone interact. energy: 5.435 local terms energy: -210.318312 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -53.412 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -695.342467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.342467 (E_RNA) where: Base-Base interactions energy: -475.526 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.991 local terms energy: -218.825425 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -598.212166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212166 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.114 local terms energy: -198.190455 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -53.716 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -637.767676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.767676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.767676 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.214 local terms energy: -204.130997 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -35.203 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.486805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486805 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.334 local terms energy: -195.251455 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.852 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -455.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.889186 (E_RNA) where: Base-Base interactions energy: -289.660 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.571 local terms energy: -165.657237 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -425.140182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.140182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.140182 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.636 local terms energy: -159.809659 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -28.195 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -188.544557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.544557 (E_RNA) where: Base-Base interactions energy: -56.003 where: short stacking energy: -47.322 Base-Backbone interact. energy: -1.445 local terms energy: -131.097346 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: 4.988 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -185.427536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.427536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.427536 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -45.450 Base-Backbone interact. energy: -1.398 local terms energy: -136.035449 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -4.207 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -744.850422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.850422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.850422 (E_RNA) where: Base-Base interactions energy: -507.054 where: short stacking energy: -217.809 Base-Backbone interact. energy: -0.986 local terms energy: -236.810157 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -67.033 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -710.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.934444 (E_RNA) where: Base-Base interactions energy: -486.198 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.259 local terms energy: -224.477687 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -67.697 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -660.406953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.406953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.406953 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -183.316 Base-Backbone interact. energy: 2.608 local terms energy: -203.167718 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -633.898548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.898548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898548 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -187.226 Base-Backbone interact. energy: -1.427 local terms energy: -204.252445 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -54.207 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -604.636977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636977 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -188.930 Base-Backbone interact. energy: -0.204 local terms energy: -196.181287 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -581.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968483 (E_RNA) where: Base-Base interactions energy: -384.603 where: short stacking energy: -166.227 Base-Backbone interact. energy: -1.066 local terms energy: -196.299020 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -50.594 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -453.956684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956684 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.183 local terms energy: -163.793394 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -418.329932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.329932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.329932 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -137.571 Base-Backbone interact. energy: 0.543 local terms energy: -164.518522 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.431 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -225.748622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.748622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.748622 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -58.563 Base-Backbone interact. energy: -1.010 local terms energy: -128.735295 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.603 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -173.377007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.377007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.377007 (E_RNA) where: Base-Base interactions energy: -49.731 where: short stacking energy: -39.828 Base-Backbone interact. energy: -1.419 local terms energy: -122.226859 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -743.535038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.535038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.535038 (E_RNA) where: Base-Base interactions energy: -523.532 where: short stacking energy: -234.532 Base-Backbone interact. energy: -0.918 local terms energy: -219.085092 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -65.247 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: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -718.423729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.423729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.423729 (E_RNA) where: Base-Base interactions energy: -485.083 where: short stacking energy: -221.229 Base-Backbone interact. energy: 0.071 local terms energy: -233.411632 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -61.566 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -683.973157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.973157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.973157 (E_RNA) where: Base-Base interactions energy: -469.898 where: short stacking energy: -195.104 Base-Backbone interact. energy: -0.534 local terms energy: -213.541642 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -55.484 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -647.199424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.199424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.199424 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -194.707 Base-Backbone interact. energy: -1.664 local terms energy: -213.232920 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -59.573 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -620.358153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.358153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358153 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -185.924 Base-Backbone interact. energy: -0.983 local terms energy: -192.436945 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -58.636 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -577.554557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554557 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.360 local terms energy: -186.292674 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -49.291 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -447.603922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603922 (E_RNA) where: Base-Base interactions energy: -277.576 where: short stacking energy: -126.530 Base-Backbone interact. energy: -1.061 local terms energy: -168.966054 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -30.223 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -419.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.429419 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.282 local terms energy: -177.598763 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.212 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -196.509773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.509773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.509773 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -54.622 Base-Backbone interact. energy: 2.673 local terms energy: -128.896920 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: 3.728 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -185.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.786129 (E_RNA) where: Base-Base interactions energy: -62.843 where: short stacking energy: -46.681 Base-Backbone interact. energy: 0.621 local terms energy: -123.564149 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -742.915311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.915311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.915311 (E_RNA) where: Base-Base interactions energy: -514.645 where: short stacking energy: -223.216 Base-Backbone interact. energy: -0.519 local terms energy: -227.751610 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -67.494 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -690.658845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.658845 (E_RNA) where: Base-Base interactions energy: -483.429 where: short stacking energy: -199.227 Base-Backbone interact. energy: -1.514 local terms energy: -205.715779 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -696.798827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.798827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.798827 (E_RNA) where: Base-Base interactions energy: -473.119 where: short stacking energy: -217.964 Base-Backbone interact. energy: -0.817 local terms energy: -222.862304 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.290 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -618.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.128146 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -190.913 Base-Backbone interact. energy: -0.677 local terms energy: -199.375724 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -637.368967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.368967 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -197.078 Base-Backbone interact. energy: -0.342 local terms energy: -198.027651 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -55.338 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -585.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941930 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -182.905 Base-Backbone interact. energy: 0.277 local terms energy: -187.147572 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -49.407 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -428.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605666 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -124.174 Base-Backbone interact. energy: 0.426 local terms energy: -164.191817 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -410.787285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.787285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.787285 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -129.349 Base-Backbone interact. energy: 0.651 local terms energy: -152.597159 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.203 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -180.371950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.371950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.371950 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -47.046 Base-Backbone interact. energy: -0.119 local terms energy: -111.229765 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: 5.090 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -197.572807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.572807 (E_RNA) where: Base-Base interactions energy: -70.970 where: short stacking energy: -49.570 Base-Backbone interact. energy: 0.412 local terms energy: -127.014411 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: 3.946 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -742.383483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.383483 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -233.692 Base-Backbone interact. energy: 0.957 local terms energy: -222.096376 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -694.617574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.617574 (E_RNA) where: Base-Base interactions energy: -476.626 where: short stacking energy: -196.207 Base-Backbone interact. energy: -2.451 local terms energy: -215.540842 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -688.724428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.724428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.724428 (E_RNA) where: Base-Base interactions energy: -471.779 where: short stacking energy: -219.053 Base-Backbone interact. energy: -1.609 local terms energy: -215.336363 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -622.541080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.541080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.541080 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -186.365 Base-Backbone interact. energy: -0.984 local terms energy: -208.730312 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -628.084022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.084022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.084022 (E_RNA) where: Base-Base interactions energy: -429.171 where: short stacking energy: -189.788 Base-Backbone interact. energy: 1.204 local terms energy: -200.116659 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -52.447 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -555.312872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312872 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -167.224 Base-Backbone interact. energy: 0.698 local terms energy: -180.903428 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -412.216586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.216586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.216586 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -123.043 Base-Backbone interact. energy: 1.124 local terms energy: -151.242189 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -28.530 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -414.702421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702421 (E_RNA) where: Base-Base interactions energy: -265.799 where: short stacking energy: -111.235 Base-Backbone interact. energy: -3.086 local terms energy: -145.817661 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -26.499 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -200.191834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.191834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.191834 (E_RNA) where: Base-Base interactions energy: -76.553 where: short stacking energy: -65.366 Base-Backbone interact. energy: -1.358 local terms energy: -122.281212 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: 5.550 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -183.227210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.227210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.227210 (E_RNA) where: Base-Base interactions energy: -61.334 where: short stacking energy: -48.487 Base-Backbone interact. energy: -1.554 local terms energy: -120.339333 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -742.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.300054 (E_RNA) where: Base-Base interactions energy: -516.248 where: short stacking energy: -234.730 Base-Backbone interact. energy: -1.395 local terms energy: -224.656220 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -682.774564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.774564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.774564 (E_RNA) where: Base-Base interactions energy: -487.404 where: short stacking energy: -202.350 Base-Backbone interact. energy: 2.206 local terms energy: -197.575695 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -53.703 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -697.169524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.169524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.169524 (E_RNA) where: Base-Base interactions energy: -473.182 where: short stacking energy: -235.239 Base-Backbone interact. energy: -0.619 local terms energy: -223.367960 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -602.542656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542656 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -177.318 Base-Backbone interact. energy: 0.384 local terms energy: -204.293135 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -55.644 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -610.431136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431136 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -183.730 Base-Backbone interact. energy: -1.162 local terms energy: -191.083369 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -52.431 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -536.407733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407733 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.532 local terms energy: -182.939817 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -366.207411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207411 (E_RNA) where: Base-Base interactions energy: -222.348 where: short stacking energy: -107.078 Base-Backbone interact. energy: 0.513 local terms energy: -144.372718 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -24.154 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -448.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791562 (E_RNA) where: Base-Base interactions energy: -289.528 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.841 local terms energy: -158.421839 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -25.212 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -203.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.265154 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -61.316 Base-Backbone interact. energy: -0.309 local terms energy: -130.974660 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -2.625 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -184.576629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.576629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.576629 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.107 local terms energy: -119.699435 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: 2.328 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -726.913729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.913729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.913729 (E_RNA) where: Base-Base interactions energy: -508.001 where: short stacking energy: -226.156 Base-Backbone interact. energy: -0.512 local terms energy: -218.400704 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -679.078312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.078312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.078312 (E_RNA) where: Base-Base interactions energy: -467.368 where: short stacking energy: -206.330 Base-Backbone interact. energy: 0.858 local terms energy: -212.568587 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -57.166 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -687.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.345240 (E_RNA) where: Base-Base interactions energy: -464.894 where: short stacking energy: -211.087 Base-Backbone interact. energy: -0.478 local terms energy: -221.973150 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -621.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024678 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.970 local terms energy: -204.955451 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -55.626 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -572.184450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184450 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -182.973 Base-Backbone interact. energy: -1.058 local terms energy: -176.655269 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -48.080 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -588.598626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598626 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.671 local terms energy: -184.044684 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -18.736 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -475.383666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383666 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.107 local terms energy: -159.621780 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -35.939 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -361.593758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.593758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.593758 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.492 local terms energy: -146.250173 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -24.066 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -193.893095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.893095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.893095 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -63.973 Base-Backbone interact. energy: 1.170 local terms energy: -125.562750 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 0.227 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -167.722634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722634 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -36.645 Base-Backbone interact. energy: -1.091 local terms energy: -129.271242 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: 8.512 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -741.322077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.322077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.322077 (E_RNA) where: Base-Base interactions energy: -507.585 where: short stacking energy: -230.625 Base-Backbone interact. energy: -0.568 local terms energy: -233.168986 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -67.461 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -706.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.546751 (E_RNA) where: Base-Base interactions energy: -479.424 where: short stacking energy: -221.711 Base-Backbone interact. energy: 0.281 local terms energy: -227.404302 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -683.183966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.183966 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -196.498 Base-Backbone interact. energy: -0.404 local terms energy: -196.928480 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -55.783 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -599.423866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423866 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -189.951 Base-Backbone interact. energy: 0.084 local terms energy: -191.352189 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -607.951318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.951318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951318 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.706 local terms energy: -188.062007 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -28.984 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -565.344773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344773 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -171.868 Base-Backbone interact. energy: -1.220 local terms energy: -182.610355 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -37.905 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: 301 Temperature: 1.200000 Total energy: -441.367806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.367806 (E_RNA) where: Base-Base interactions energy: -280.832 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.620 local terms energy: -159.915799 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -32.876 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -324.536615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.536615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.536615 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -107.008 Base-Backbone interact. energy: 1.030 local terms energy: -150.313155 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -23.294 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -193.757491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757491 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.076 local terms energy: -94.464049 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 8.394 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -185.464397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.464397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.464397 (E_RNA) where: Base-Base interactions energy: -67.706 where: short stacking energy: -65.783 Base-Backbone interact. energy: 1.218 local terms energy: -118.976414 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -1.719 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: 302 Temperature: 0.900000 Total energy: -721.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.600425 (E_RNA) where: Base-Base interactions energy: -487.865 where: short stacking energy: -226.973 Base-Backbone interact. energy: -0.125 local terms energy: -233.610795 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -68.407 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: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -726.468423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.468423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.468423 (E_RNA) where: Base-Base interactions energy: -496.853 where: short stacking energy: -219.910 Base-Backbone interact. energy: -1.501 local terms energy: -228.114634 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -67.954 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -692.234050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.234050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.234050 (E_RNA) where: Base-Base interactions energy: -489.432 where: short stacking energy: -196.756 Base-Backbone interact. energy: -1.012 local terms energy: -201.790536 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -53.922 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -636.856644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.856644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.856644 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -195.092 Base-Backbone interact. energy: -0.370 local terms energy: -186.988419 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -24.010 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.950665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950665 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.072 local terms energy: -200.653058 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -580.257060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257060 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.826 local terms energy: -195.799994 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -452.052056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.052056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.052056 (E_RNA) where: Base-Base interactions energy: -282.681 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.392 local terms energy: -168.978657 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.476 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -347.504338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.504338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.504338 (E_RNA) where: Base-Base interactions energy: -186.381 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.009 local terms energy: -161.114652 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -207.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.232180 (E_RNA) where: Base-Base interactions energy: -95.180 where: short stacking energy: -69.470 Base-Backbone interact. energy: 0.087 local terms energy: -112.138890 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.124 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -173.337874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.337874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.337874 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -38.025 Base-Backbone interact. energy: -0.757 local terms energy: -129.931990 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 4.816 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: 303 Temperature: 0.900000 Total energy: -731.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.459789 (E_RNA) where: Base-Base interactions energy: -505.189 where: short stacking energy: -236.217 Base-Backbone interact. energy: -0.023 local terms energy: -226.248093 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -719.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.890838 (E_RNA) where: Base-Base interactions energy: -502.924 where: short stacking energy: -216.123 Base-Backbone interact. energy: -0.672 local terms energy: -216.295423 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -63.185 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -684.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.498356 (E_RNA) where: Base-Base interactions energy: -478.075 where: short stacking energy: -186.413 Base-Backbone interact. energy: 0.856 local terms energy: -207.279848 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -51.916 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -625.656746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.656746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.656746 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -179.506 Base-Backbone interact. energy: 1.521 local terms energy: -201.193984 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -47.990 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.622642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622642 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.629 local terms energy: -194.217140 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.558 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -573.660675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.660675 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.153 local terms energy: -174.257890 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -476.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.109452 (E_RNA) where: Base-Base interactions energy: -295.146 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.257 local terms energy: -180.706371 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -37.578 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -357.864413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.864413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.864413 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.810 local terms energy: -145.135257 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -17.572 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -201.059740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.059740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.059740 (E_RNA) where: Base-Base interactions energy: -72.757 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.830 local terms energy: -127.473312 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -7.595 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -186.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.022479 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -45.092 Base-Backbone interact. energy: -1.198 local terms energy: -135.661269 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: 10.947 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -736.824486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.824486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.824486 (E_RNA) where: Base-Base interactions energy: -494.326 where: short stacking energy: -229.336 Base-Backbone interact. energy: 1.429 local terms energy: -243.927970 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -68.896 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -723.442418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.442418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.442418 (E_RNA) where: Base-Base interactions energy: -512.867 where: short stacking energy: -215.902 Base-Backbone interact. energy: -0.158 local terms energy: -210.417622 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -681.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.001072 (E_RNA) where: Base-Base interactions energy: -479.457 where: short stacking energy: -195.422 Base-Backbone interact. energy: 0.151 local terms energy: -201.694653 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -637.857921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.857921 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -196.590 Base-Backbone interact. energy: -0.160 local terms energy: -196.280382 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -55.624 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.623318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623318 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.744 local terms energy: -193.497727 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.450 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -546.466755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466755 (E_RNA) where: Base-Base interactions energy: -368.316 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.493 local terms energy: -177.657540 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.975 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -474.142375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142375 (E_RNA) where: Base-Base interactions energy: -290.558 where: short stacking energy: -137.134 Base-Backbone interact. energy: 1.010 local terms energy: -184.593916 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -377.588847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.588847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588847 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -120.919 Base-Backbone interact. energy: 1.420 local terms energy: -155.662471 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -17.456 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -184.911039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.911039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.911039 (E_RNA) where: Base-Base interactions energy: -73.423 where: short stacking energy: -50.561 Base-Backbone interact. energy: 2.076 local terms energy: -113.564117 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -12.999 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -200.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.234750 (E_RNA) where: Base-Base interactions energy: -73.809 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.156 local terms energy: -126.270194 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -732.635119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.635119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.635119 (E_RNA) where: Base-Base interactions energy: -493.922 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.442 local terms energy: -238.270282 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -731.469620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.469620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.469620 (E_RNA) where: Base-Base interactions energy: -502.561 where: short stacking energy: -224.642 Base-Backbone interact. energy: -1.031 local terms energy: -227.877744 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -69.003 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -679.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.676287 (E_RNA) where: Base-Base interactions energy: -474.097 where: short stacking energy: -199.829 Base-Backbone interact. energy: -0.298 local terms energy: -205.280594 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -27.911 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -615.682628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.682628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.682628 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -189.179 Base-Backbone interact. energy: -2.517 local terms energy: -202.794029 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -52.808 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.916534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916534 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -169.362 Base-Backbone interact. energy: -1.612 local terms energy: -184.135045 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -44.031 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -545.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376650 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -167.837 Base-Backbone interact. energy: 0.206 local terms energy: -180.902797 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -40.240 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -467.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.187433 (E_RNA) where: Base-Base interactions energy: -302.763 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.693 local terms energy: -163.731276 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -30.990 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -418.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787903 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -132.846 Base-Backbone interact. energy: -1.762 local terms energy: -149.672604 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -192.562757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.562757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.562757 (E_RNA) where: Base-Base interactions energy: -76.471 where: short stacking energy: -49.915 Base-Backbone interact. energy: -1.068 local terms energy: -115.023602 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: 3.636 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -192.530248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.530248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.530248 (E_RNA) where: Base-Base interactions energy: -79.148 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.229 local terms energy: -113.153396 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: 4.796 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -730.467456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.467456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.467456 (E_RNA) where: Base-Base interactions energy: -501.750 where: short stacking energy: -222.000 Base-Backbone interact. energy: -0.838 local terms energy: -227.880057 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -65.557 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -722.046123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.046123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.046123 (E_RNA) where: Base-Base interactions energy: -498.447 where: short stacking energy: -235.113 Base-Backbone interact. energy: -0.039 local terms energy: -223.560347 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -72.007 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -674.006080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.006080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.006080 (E_RNA) where: Base-Base interactions energy: -468.603 where: short stacking energy: -194.956 Base-Backbone interact. energy: -1.131 local terms energy: -204.271314 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -55.000 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -600.980693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980693 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -174.584 Base-Backbone interact. energy: 3.352 local terms energy: -208.147501 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -50.060 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.853779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.853779 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.701 local terms energy: -199.447045 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -566.899335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899335 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.649 local terms energy: -182.204815 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -44.885 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: 306 Temperature: 1.200000 Total energy: -436.094244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.094244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.094244 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.268 local terms energy: -148.108876 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -26.199 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -371.591698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.591698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.591698 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.229 local terms energy: -148.638204 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -14.101 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -197.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.879217 (E_RNA) where: Base-Base interactions energy: -63.766 where: short stacking energy: -60.009 Base-Backbone interact. energy: 2.885 local terms energy: -136.998672 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -33.015 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -175.396446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.396446 (E_RNA) where: Base-Base interactions energy: -44.046 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.578 local terms energy: -130.772175 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: 6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -736.560577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.560577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.560577 (E_RNA) where: Base-Base interactions energy: -503.962 where: short stacking energy: -225.429 Base-Backbone interact. energy: -0.447 local terms energy: -232.151071 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -64.751 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -691.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.339230 (E_RNA) where: Base-Base interactions energy: -491.886 where: short stacking energy: -196.776 Base-Backbone interact. energy: -1.001 local terms energy: -198.452485 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -697.118508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.118508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.118508 (E_RNA) where: Base-Base interactions energy: -476.984 where: short stacking energy: -219.684 Base-Backbone interact. energy: -0.042 local terms energy: -220.092188 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -612.202601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202601 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.834 local terms energy: -199.881417 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -29.998 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -583.548405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548405 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -171.013 Base-Backbone interact. energy: -1.174 local terms energy: -199.610778 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -47.806 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -558.719153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719153 (E_RNA) where: Base-Base interactions energy: -382.586 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.650 local terms energy: -176.783247 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -40.609 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -468.822568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.822568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.822568 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.089 local terms energy: -172.900360 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -34.795 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -375.667697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.667697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.667697 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -110.470 Base-Backbone interact. energy: -1.520 local terms energy: -162.694816 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -24.868 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: 307 Temperature: 1.300000 Total energy: -191.256614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.256614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.256614 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -66.742 Base-Backbone interact. energy: 0.448 local terms energy: -105.061132 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -10.893 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -203.976889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.976889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.976889 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -56.373 Base-Backbone interact. energy: -0.230 local terms energy: -143.904674 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -6.015 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -738.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.077804 (E_RNA) where: Base-Base interactions energy: -518.776 where: short stacking energy: -234.606 Base-Backbone interact. energy: -0.426 local terms energy: -218.874931 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -683.993915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.993915 (E_RNA) where: Base-Base interactions energy: -487.035 where: short stacking energy: -206.799 Base-Backbone interact. energy: -0.128 local terms energy: -196.831244 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -707.714841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.714841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.714841 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -222.879 Base-Backbone interact. energy: -0.018 local terms energy: -239.362969 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -69.528 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -597.443257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443257 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -181.564 Base-Backbone interact. energy: -0.454 local terms energy: -184.491039 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.335007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335007 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.177 local terms energy: -194.292244 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -48.363 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -535.100854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.100854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100854 (E_RNA) where: Base-Base interactions energy: -353.350 where: short stacking energy: -160.606 Base-Backbone interact. energy: -1.078 local terms energy: -180.673023 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -45.142 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: 308 Temperature: 1.200000 Total energy: -442.601559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.601559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.601559 (E_RNA) where: Base-Base interactions energy: -281.269 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.279 local terms energy: -160.054009 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -32.034 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -373.381478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.381478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.381478 (E_RNA) where: Base-Base interactions energy: -220.074 where: short stacking energy: -117.263 Base-Backbone interact. energy: -1.043 local terms energy: -152.263850 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -25.498 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -223.618682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.618682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.618682 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -76.070 Base-Backbone interact. energy: 0.642 local terms energy: -116.708617 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.894 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -215.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.224842 (E_RNA) where: Base-Base interactions energy: -87.168 where: short stacking energy: -58.306 Base-Backbone interact. energy: 4.104 local terms energy: -132.161077 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -0.079 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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -728.305036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.305036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.305036 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -214.271 Base-Backbone interact. energy: -1.010 local terms energy: -223.225540 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -66.199 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -720.169682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.169682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.169682 (E_RNA) where: Base-Base interactions energy: -494.219 where: short stacking energy: -237.172 Base-Backbone interact. energy: -0.631 local terms energy: -225.319944 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -66.248 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -687.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.885600 (E_RNA) where: Base-Base interactions energy: -474.613 where: short stacking energy: -194.177 Base-Backbone interact. energy: 0.597 local terms energy: -213.870154 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -52.814 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -598.316723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316723 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -167.631 Base-Backbone interact. energy: -1.175 local terms energy: -193.093332 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -575.989326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989326 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -170.258 Base-Backbone interact. energy: 2.057 local terms energy: -174.177583 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -525.873582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.873582 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -162.939 Base-Backbone interact. energy: -1.125 local terms energy: -173.733224 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -453.281033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.281033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.281033 (E_RNA) where: Base-Base interactions energy: -294.131 where: short stacking energy: -139.604 Base-Backbone interact. energy: 3.075 local terms energy: -162.225802 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -28.639 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -388.176412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.176412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.176412 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -128.708 Base-Backbone interact. energy: 1.763 local terms energy: -148.924991 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -25.066 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -204.247197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.247197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247197 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.507 local terms energy: -136.656927 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -5.847 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.451309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.451309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.451309 (E_RNA) where: Base-Base interactions energy: -57.193 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.161 local terms energy: -124.097433 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -5.981 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -725.971822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.971822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.971822 (E_RNA) where: Base-Base interactions energy: -507.356 where: short stacking energy: -221.650 Base-Backbone interact. energy: -0.348 local terms energy: -218.267825 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -718.487076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.487076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.487076 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.501 local terms energy: -232.231532 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -69.400 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -686.869388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.869388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.869388 (E_RNA) where: Base-Base interactions energy: -472.575 where: short stacking energy: -187.539 Base-Backbone interact. energy: -3.592 local terms energy: -210.703072 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -51.124 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -594.597338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597338 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -184.049 Base-Backbone interact. energy: -0.233 local terms energy: -204.960970 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -51.708 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -601.608165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608165 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -189.828 Base-Backbone interact. energy: -0.309 local terms energy: -188.408354 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -540.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424942 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.443 local terms energy: -177.530576 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -39.339 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -448.502776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.502776 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.863 local terms energy: -160.427259 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -383.680206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.680206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.680206 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -115.590 Base-Backbone interact. energy: -3.345 local terms energy: -143.915000 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -21.127 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -188.720111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.720111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.720111 (E_RNA) where: Base-Base interactions energy: -69.335 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.074 local terms energy: -119.311829 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -1.974 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -175.862072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.862072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.862072 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -45.059 Base-Backbone interact. energy: -1.151 local terms energy: -128.695884 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: 2.750 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -718.576351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.576351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.576351 (E_RNA) where: Base-Base interactions energy: -502.159 where: short stacking energy: -213.039 Base-Backbone interact. energy: -0.522 local terms energy: -215.895255 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -65.948 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -725.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.281878 (E_RNA) where: Base-Base interactions energy: -494.367 where: short stacking energy: -237.560 Base-Backbone interact. energy: -0.264 local terms energy: -230.650871 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -68.687 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -694.516454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.516454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.516454 (E_RNA) where: Base-Base interactions energy: -480.182 where: short stacking energy: -195.635 Base-Backbone interact. energy: 1.944 local terms energy: -216.278539 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -56.698 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -604.220984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220984 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.949 local terms energy: -188.286078 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -606.129655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129655 (E_RNA) where: Base-Base interactions energy: -402.630 where: short stacking energy: -201.022 Base-Backbone interact. energy: -0.189 local terms energy: -203.310448 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -54.053 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -552.420084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420084 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -162.609 Base-Backbone interact. energy: -1.680 local terms energy: -174.747558 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.643 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: 311 Temperature: 1.200000 Total energy: -434.339818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.339818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.339818 (E_RNA) where: Base-Base interactions energy: -274.868 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.543 local terms energy: -158.928811 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -24.776 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -374.133892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.133892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133892 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.350 local terms energy: -144.525799 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -18.651 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -197.923576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.923576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.923576 (E_RNA) where: Base-Base interactions energy: -85.994 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.621 local terms energy: -111.308517 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -0.884 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -191.900131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.900131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.900131 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -58.651 Base-Backbone interact. energy: -0.724 local terms energy: -119.576444 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: 9.108 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: 312 Temperature: 0.900000 Total energy: -737.936152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.936152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.936152 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -237.766 Base-Backbone interact. energy: -0.805 local terms energy: -238.003792 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -71.406 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -709.804608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804608 (E_RNA) where: Base-Base interactions energy: -488.100 where: short stacking energy: -215.793 Base-Backbone interact. energy: -0.637 local terms energy: -221.067803 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -680.101241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.101241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.101241 (E_RNA) where: Base-Base interactions energy: -454.533 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.057 local terms energy: -225.511338 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -57.039 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -606.981554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981554 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -192.752 Base-Backbone interact. energy: -0.271 local terms energy: -203.729538 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -59.303 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -614.029238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.029238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029238 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -181.855 Base-Backbone interact. energy: -1.004 local terms energy: -195.356563 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.630 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -564.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851395 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.273 local terms energy: -184.625043 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -44.191 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -462.159661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.159661 (E_RNA) where: Base-Base interactions energy: -285.142 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.511 local terms energy: -177.528717 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -33.085 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -412.139517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.139517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.139517 (E_RNA) where: Base-Base interactions energy: -277.867 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.597 local terms energy: -133.674977 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -26.001 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -186.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.871824 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.413 local terms energy: -115.404514 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -4.538 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -174.796237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.796237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.796237 (E_RNA) where: Base-Base interactions energy: -59.103 where: short stacking energy: -56.418 Base-Backbone interact. energy: 0.003 local terms energy: -115.696120 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -2.555 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: 313 Temperature: 0.900000 Total energy: -740.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.507355 (E_RNA) where: Base-Base interactions energy: -505.597 where: short stacking energy: -233.229 Base-Backbone interact. energy: -0.537 local terms energy: -234.373541 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -70.995 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -691.364401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.364401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.364401 (E_RNA) where: Base-Base interactions energy: -490.219 where: short stacking energy: -194.338 Base-Backbone interact. energy: -1.478 local terms energy: -199.668270 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.545 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -707.662819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.662819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.662819 (E_RNA) where: Base-Base interactions energy: -489.343 where: short stacking energy: -222.807 Base-Backbone interact. energy: -0.664 local terms energy: -217.655844 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -64.811 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -622.518267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.518267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.518267 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -191.176 Base-Backbone interact. energy: -0.689 local terms energy: -202.652703 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -56.832 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -606.358742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358742 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -181.618 Base-Backbone interact. energy: 3.328 local terms energy: -202.113760 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -52.227 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -553.808174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808174 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.948 local terms energy: -185.753947 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -457.950801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.950801 (E_RNA) where: Base-Base interactions energy: -282.917 where: short stacking energy: -125.275 Base-Backbone interact. energy: -1.239 local terms energy: -173.795515 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -32.788 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -360.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.232383 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -110.580 Base-Backbone interact. energy: -1.244 local terms energy: -125.252574 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -17.662 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -198.964569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.964569 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -51.975 Base-Backbone interact. energy: -0.652 local terms energy: -140.367463 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: 3.826 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -222.550484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.550484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.550484 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -69.741 Base-Backbone interact. energy: -0.790 local terms energy: -113.077353 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -12.986 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -736.163386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.163386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.163386 (E_RNA) where: Base-Base interactions energy: -498.651 where: short stacking energy: -241.768 Base-Backbone interact. energy: -0.149 local terms energy: -237.362819 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -71.587 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -703.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.560141 (E_RNA) where: Base-Base interactions energy: -491.268 where: short stacking energy: -203.876 Base-Backbone interact. energy: -0.828 local terms energy: -211.464229 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -703.873851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.873851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.873851 (E_RNA) where: Base-Base interactions energy: -484.963 where: short stacking energy: -219.602 Base-Backbone interact. energy: -0.541 local terms energy: -218.369413 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -63.604 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: 314 Temperature: 1.050000 Total energy: -635.133196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.133196 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.126 local terms energy: -207.252277 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -59.568 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -599.899047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.899047 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -188.798 Base-Backbone interact. energy: -0.075 local terms energy: -188.686502 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -566.245838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245838 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.225 local terms energy: -192.382913 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -423.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.989225 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.755 local terms energy: -155.326239 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.562 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -366.132217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.132217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.132217 (E_RNA) where: Base-Base interactions energy: -229.798 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.203 local terms energy: -136.130457 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -267.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.389627 (E_RNA) where: Base-Base interactions energy: -129.844 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.850 local terms energy: -136.695350 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -6.800 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -186.649977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.649977 (E_RNA) where: Base-Base interactions energy: -68.499 where: short stacking energy: -47.015 Base-Backbone interact. energy: 0.456 local terms energy: -118.607290 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -740.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.315061 (E_RNA) where: Base-Base interactions energy: -501.768 where: short stacking energy: -243.627 Base-Backbone interact. energy: -0.381 local terms energy: -238.165981 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -704.394105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.394105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.394105 (E_RNA) where: Base-Base interactions energy: -498.649 where: short stacking energy: -214.128 Base-Backbone interact. energy: -0.553 local terms energy: -205.191660 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -64.839 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -665.029936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.029936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.029936 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -192.619 Base-Backbone interact. energy: 1.888 local terms energy: -205.551145 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -52.589 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -631.135711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.135711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.135711 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -198.938 Base-Backbone interact. energy: 0.362 local terms energy: -204.102063 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945255 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.457 local terms energy: -209.738355 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -51.579 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -556.383092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383092 (E_RNA) where: Base-Base interactions energy: -363.617 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.463 local terms energy: -192.303403 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -50.357 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -457.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.184379 (E_RNA) where: Base-Base interactions energy: -288.135 where: short stacking energy: -146.017 Base-Backbone interact. energy: 1.685 local terms energy: -170.735177 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -33.908 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -363.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.879782 (E_RNA) where: Base-Base interactions energy: -205.778 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.355 local terms energy: -157.746878 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -27.717 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -289.672495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.672495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.672495 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -82.989 Base-Backbone interact. energy: 2.235 local terms energy: -133.252417 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -6.908 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -179.772005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.772005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.772005 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -49.512 Base-Backbone interact. energy: -1.326 local terms energy: -105.103631 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: 6.931 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -737.959938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.959938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.959938 (E_RNA) where: Base-Base interactions energy: -492.656 where: short stacking energy: -236.942 Base-Backbone interact. energy: -1.539 local terms energy: -243.765714 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -68.460 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -705.714210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.714210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.714210 (E_RNA) where: Base-Base interactions energy: -490.404 where: short stacking energy: -214.523 Base-Backbone interact. energy: 2.123 local terms energy: -217.433379 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -65.329 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -669.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.678077 (E_RNA) where: Base-Base interactions energy: -474.482 where: short stacking energy: -199.558 Base-Backbone interact. energy: -1.604 local terms energy: -193.592050 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -55.712 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -631.800993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.800993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.800993 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -196.776 Base-Backbone interact. energy: -0.804 local terms energy: -214.523534 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -54.376 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -614.495342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.495342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495342 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -193.541 Base-Backbone interact. energy: -0.134 local terms energy: -190.492216 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -50.002 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.386814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386814 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -182.790 Base-Backbone interact. energy: -0.163 local terms energy: -198.569264 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.083 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: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -397.299659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.299659 (E_RNA) where: Base-Base interactions energy: -236.142 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.406 local terms energy: -160.751376 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -460.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.353715 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -130.554 Base-Backbone interact. energy: 1.512 local terms energy: -169.078509 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -32.603 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -290.632152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.632152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.632152 (E_RNA) where: Base-Base interactions energy: -141.909 where: short stacking energy: -100.157 Base-Backbone interact. energy: -1.894 local terms energy: -146.828760 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -27.653 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -189.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.273369 (E_RNA) where: Base-Base interactions energy: -69.626 where: short stacking energy: -67.545 Base-Backbone interact. energy: 1.690 local terms energy: -121.337108 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -12.587 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: 317 Temperature: 0.900000 Total energy: -739.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.921061 (E_RNA) where: Base-Base interactions energy: -501.845 where: short stacking energy: -247.017 Base-Backbone interact. energy: -1.207 local terms energy: -236.869000 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -724.780618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.780618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.780618 (E_RNA) where: Base-Base interactions energy: -509.041 where: short stacking energy: -212.664 Base-Backbone interact. energy: -0.449 local terms energy: -215.290721 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -665.847259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.847259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.847259 (E_RNA) where: Base-Base interactions energy: -467.803 where: short stacking energy: -193.323 Base-Backbone interact. energy: -1.769 local terms energy: -196.274389 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.802 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -632.293256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.293256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.293256 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -197.330 Base-Backbone interact. energy: -1.484 local terms energy: -193.647560 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.839 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865628 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -194.643 Base-Backbone interact. energy: -0.790 local terms energy: -196.140214 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -51.580 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.936708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936708 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.953 local terms energy: -198.156623 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -423.388363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.388363 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -129.602 Base-Backbone interact. energy: -1.527 local terms energy: -157.648112 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -31.512 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: 317 Temperature: 1.250000 Total energy: -470.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.325097 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -133.004 Base-Backbone interact. energy: 1.012 local terms energy: -182.842784 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -29.962 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -268.568452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.568452 (E_RNA) where: Base-Base interactions energy: -130.325 where: short stacking energy: -72.884 Base-Backbone interact. energy: -1.699 local terms energy: -136.545032 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -7.048 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -187.725218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.725218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725218 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -61.473 Base-Backbone interact. energy: 0.540 local terms energy: -118.880016 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -5.758 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: 318 Temperature: 0.900000 Total energy: -726.717078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.717078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.717078 (E_RNA) where: Base-Base interactions energy: -484.171 where: short stacking energy: -236.166 Base-Backbone interact. energy: -0.115 local terms energy: -242.431211 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -69.949 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -715.242979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.242979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.242979 (E_RNA) where: Base-Base interactions energy: -488.413 where: short stacking energy: -219.929 Base-Backbone interact. energy: -3.011 local terms energy: -223.818304 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -64.492 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -668.029651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.029651 (E_RNA) where: Base-Base interactions energy: -466.175 where: short stacking energy: -186.466 Base-Backbone interact. energy: -0.157 local terms energy: -201.697616 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -640.953080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.953080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.953080 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.626 local terms energy: -197.409519 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -53.434 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -619.378018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.378018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378018 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -192.872 Base-Backbone interact. energy: -0.261 local terms energy: -198.342067 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -60.356 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -550.509761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509761 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.049 local terms energy: -194.481165 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.218 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -440.504010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.504010 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.396 local terms energy: -161.304536 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -353.735929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.735929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.735929 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -95.501 Base-Backbone interact. energy: 1.796 local terms energy: -152.380120 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -16.250 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -267.775981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.775981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.775981 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.402 local terms energy: -131.368835 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -5.406 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -177.642627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.642627 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -54.669 Base-Backbone interact. energy: -2.468 local terms energy: -119.574264 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: 2.236 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: 319 Temperature: 0.900000 Total energy: -745.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.554005 (E_RNA) where: Base-Base interactions energy: -509.859 where: short stacking energy: -235.789 Base-Backbone interact. energy: -0.023 local terms energy: -235.671906 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -69.588 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -726.706983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.706983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.706983 (E_RNA) where: Base-Base interactions energy: -497.608 where: short stacking energy: -219.124 Base-Backbone interact. energy: -0.585 local terms energy: -228.513202 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -64.463 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -678.947590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.947590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.947590 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -193.835 Base-Backbone interact. energy: -2.944 local terms energy: -195.198554 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.482 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -619.260073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.260073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260073 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -184.243 Base-Backbone interact. energy: 0.129 local terms energy: -193.771657 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -52.666 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -601.660941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660941 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -178.839 Base-Backbone interact. energy: -0.328 local terms energy: -188.544405 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.604 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -567.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031795 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.909 local terms energy: -193.169908 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -41.355 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -486.623500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.623500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623500 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -153.650 Base-Backbone interact. energy: -1.111 local terms energy: -175.004856 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -40.157 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -371.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969727 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.610 local terms energy: -149.631948 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -24.744 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -270.418930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.418930 (E_RNA) where: Base-Base interactions energy: -129.078 where: short stacking energy: -71.889 Base-Backbone interact. energy: -1.193 local terms energy: -140.147408 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -5.205 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -172.955253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.955253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.955253 (E_RNA) where: Base-Base interactions energy: -58.829 where: short stacking energy: -53.240 Base-Backbone interact. energy: -1.639 local terms energy: -112.487379 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -0.498 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -737.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.950612 (E_RNA) where: Base-Base interactions energy: -504.244 where: short stacking energy: -228.470 Base-Backbone interact. energy: -0.085 local terms energy: -233.621216 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -722.168451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.168451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.168451 (E_RNA) where: Base-Base interactions energy: -493.804 where: short stacking energy: -214.385 Base-Backbone interact. energy: 1.077 local terms energy: -229.442237 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -70.610 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -667.333162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.333162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.333162 (E_RNA) where: Base-Base interactions energy: -464.112 where: short stacking energy: -182.243 Base-Backbone interact. energy: -1.208 local terms energy: -202.013352 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.042 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: 320 Temperature: 1.050000 Total energy: -620.601631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.601631 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.577 local terms energy: -205.200926 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -56.755 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -559.931860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931860 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.059 local terms energy: -182.124153 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -41.193 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -574.570113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570113 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -168.695 Base-Backbone interact. energy: 2.148 local terms energy: -185.900250 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -43.779 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -470.072486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.072486 (E_RNA) where: Base-Base interactions energy: -289.822 where: short stacking energy: -136.266 Base-Backbone interact. energy: 0.481 local terms energy: -180.730971 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -368.908780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908780 (E_RNA) where: Base-Base interactions energy: -215.562 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.451 local terms energy: -152.895966 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -25.428 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -184.557594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.557594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.557594 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -52.014 Base-Backbone interact. energy: 1.111 local terms energy: -133.552325 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 0.789 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -197.436669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.436669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.436669 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.132 local terms energy: -113.715323 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.381 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -740.114612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.114612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.114612 (E_RNA) where: Base-Base interactions energy: -504.110 where: short stacking energy: -238.513 Base-Backbone interact. energy: -0.019 local terms energy: -235.985663 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -71.481 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -710.584574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.584574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.584574 (E_RNA) where: Base-Base interactions energy: -501.522 where: short stacking energy: -223.037 Base-Backbone interact. energy: 0.340 local terms energy: -209.403476 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -60.795 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -689.963047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.963047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.963047 (E_RNA) where: Base-Base interactions energy: -488.811 where: short stacking energy: -198.062 Base-Backbone interact. energy: -1.557 local terms energy: -199.595085 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.318 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -619.532862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.532862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.532862 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -189.321 Base-Backbone interact. energy: -0.062 local terms energy: -214.808989 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -52.060 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: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.719024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719024 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -185.112 Base-Backbone interact. energy: 0.801 local terms energy: -187.682529 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.751 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: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.364573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364573 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -164.078 Base-Backbone interact. energy: -1.039 local terms energy: -194.011430 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -46.454 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -446.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.312519 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.404 local terms energy: -172.763305 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -360.224741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224741 (E_RNA) where: Base-Base interactions energy: -220.912 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.864 local terms energy: -138.448391 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.760 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -209.566580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.566580 (E_RNA) where: Base-Base interactions energy: -77.514 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.176 local terms energy: -131.876102 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -9.063 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -175.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.822800 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.622 local terms energy: -102.147783 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: 6.708 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -739.509095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.509095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.509095 (E_RNA) where: Base-Base interactions energy: -500.890 where: short stacking energy: -235.718 Base-Backbone interact. energy: -0.580 local terms energy: -238.039277 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -67.198 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -726.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.281969 (E_RNA) where: Base-Base interactions energy: -498.166 where: short stacking energy: -209.416 Base-Backbone interact. energy: 2.257 local terms energy: -230.372624 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -68.288 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: 322 Temperature: 1.000000 Total energy: -687.572054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.572054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.572054 (E_RNA) where: Base-Base interactions energy: -485.565 where: short stacking energy: -195.841 Base-Backbone interact. energy: -1.144 local terms energy: -200.863696 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -607.195514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195514 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.272 local terms energy: -197.952809 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.021 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -588.611610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611610 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.385 local terms energy: -202.930589 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -591.999256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999256 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -173.842 Base-Backbone interact. energy: -1.125 local terms energy: -197.941112 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -46.413 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -458.662039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662039 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.122 local terms energy: -174.784663 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.919 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -364.440868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440868 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.229 local terms energy: -145.461941 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -21.150 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -207.386215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.386215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.386215 (E_RNA) where: Base-Base interactions energy: -79.901 where: short stacking energy: -52.017 Base-Backbone interact. energy: 1.300 local terms energy: -128.784727 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -3.535 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -199.932887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.932887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.932887 (E_RNA) where: Base-Base interactions energy: -91.808 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.651 local terms energy: -107.473744 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -9.606 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: -729.338218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.338218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.338218 (E_RNA) where: Base-Base interactions energy: -497.207 where: short stacking energy: -237.918 Base-Backbone interact. energy: -0.279 local terms energy: -231.851954 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -70.424 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -723.486005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.486005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.486005 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -214.139 Base-Backbone interact. energy: 0.260 local terms energy: -225.412940 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -66.749 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -685.051745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.051745 (E_RNA) where: Base-Base interactions energy: -473.958 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.256 local terms energy: -210.838477 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -57.391 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -620.250932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.250932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250932 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -199.136 Base-Backbone interact. energy: -2.512 local terms energy: -194.437967 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.309 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -603.788823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788823 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.215 local terms energy: -196.967626 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -600.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369970 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.504 local terms energy: -195.118994 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -46.833 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -471.522625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.522625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.522625 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.039 local terms energy: -169.995092 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -368.251872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.251872 (E_RNA) where: Base-Base interactions energy: -207.477 where: short stacking energy: -101.139 Base-Backbone interact. energy: 0.134 local terms energy: -160.909364 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -20.039 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -185.535707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.535707 (E_RNA) where: Base-Base interactions energy: -61.107 where: short stacking energy: -46.242 Base-Backbone interact. energy: -1.386 local terms energy: -123.043264 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -24.890 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -177.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.271366 (E_RNA) where: Base-Base interactions energy: -61.496 where: short stacking energy: -53.574 Base-Backbone interact. energy: 2.105 local terms energy: -117.879685 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.245 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -742.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.544472 (E_RNA) where: Base-Base interactions energy: -516.694 where: short stacking energy: -243.318 Base-Backbone interact. energy: -0.065 local terms energy: -225.784656 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -70.470 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -720.541227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.541227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.541227 (E_RNA) where: Base-Base interactions energy: -494.586 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.956 local terms energy: -224.999063 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -671.835413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.835413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.835413 (E_RNA) where: Base-Base interactions energy: -464.659 where: short stacking energy: -192.752 Base-Backbone interact. energy: -2.548 local terms energy: -204.628147 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -613.966524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.966524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966524 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -187.703 Base-Backbone interact. energy: -1.519 local terms energy: -206.523050 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -51.315 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -612.557198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557198 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -188.867 Base-Backbone interact. energy: -1.146 local terms energy: -202.041176 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.545028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545028 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.060 local terms energy: -193.835458 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -476.927452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.927452 (E_RNA) where: Base-Base interactions energy: -300.150 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.270 local terms energy: -176.507342 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -40.968 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -364.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071290 (E_RNA) where: Base-Base interactions energy: -214.007 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.461 local terms energy: -149.602741 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -211.762856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.762856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.762856 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -90.694 Base-Backbone interact. energy: 1.165 local terms energy: -104.542678 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -8.751 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: 324 Temperature: 1.350000 Total energy: -187.519392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.519392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.519392 (E_RNA) where: Base-Base interactions energy: -53.441 where: short stacking energy: -50.082 Base-Backbone interact. energy: -1.174 local terms energy: -132.904796 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -1.779 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -736.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.589012 (E_RNA) where: Base-Base interactions energy: -499.430 where: short stacking energy: -240.911 Base-Backbone interact. energy: -0.882 local terms energy: -236.276946 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -73.134 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -721.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.054995 (E_RNA) where: Base-Base interactions energy: -504.616 where: short stacking energy: -216.446 Base-Backbone interact. energy: 0.781 local terms energy: -217.219162 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -681.709490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.709490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.709490 (E_RNA) where: Base-Base interactions energy: -472.411 where: short stacking energy: -191.192 Base-Backbone interact. energy: 0.888 local terms energy: -210.186519 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.911 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: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -612.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.277980 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.844 local terms energy: -205.222843 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -50.503 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -590.463275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463275 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -184.414 Base-Backbone interact. energy: 1.857 local terms energy: -188.330380 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -580.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886503 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.157 local terms energy: -197.248756 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -55.226 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -458.874204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.874204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.874204 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.969 local terms energy: -159.219010 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -26.882 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -381.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286626 (E_RNA) where: Base-Base interactions energy: -215.437 where: short stacking energy: -108.373 Base-Backbone interact. energy: -1.131 local terms energy: -164.718991 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -32.369 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -217.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.234406 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.653 local terms energy: -129.740807 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -6.949 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -204.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.641818 (E_RNA) where: Base-Base interactions energy: -92.677 where: short stacking energy: -39.077 Base-Backbone interact. energy: 2.173 local terms energy: -114.137914 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: 3.516 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -730.657138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.657138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.657138 (E_RNA) where: Base-Base interactions energy: -489.116 where: short stacking energy: -222.034 Base-Backbone interact. energy: -0.592 local terms energy: -240.949102 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -69.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -714.869836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.869836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.869836 (E_RNA) where: Base-Base interactions energy: -487.276 where: short stacking energy: -216.676 Base-Backbone interact. energy: -0.612 local terms energy: -226.981868 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -67.749 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -697.602799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.602799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.602799 (E_RNA) where: Base-Base interactions energy: -491.812 where: short stacking energy: -197.611 Base-Backbone interact. energy: 2.466 local terms energy: -208.257039 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -57.290 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: 326 Temperature: 1.050000 Total energy: -612.180925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180925 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -181.373 Base-Backbone interact. energy: 0.252 local terms energy: -200.727323 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -58.605 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -593.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166953 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -186.756 Base-Backbone interact. energy: 0.830 local terms energy: -208.287628 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -55.922 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -570.350170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350170 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.160 local terms energy: -176.346629 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -459.954687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.954687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954687 (E_RNA) where: Base-Base interactions energy: -288.240 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.119 local terms energy: -171.595442 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -37.465 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -403.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.661382 (E_RNA) where: Base-Base interactions energy: -244.209 where: short stacking energy: -129.843 Base-Backbone interact. energy: -1.488 local terms energy: -157.964343 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.766 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -246.329992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.329992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329992 (E_RNA) where: Base-Base interactions energy: -123.004 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.533 local terms energy: -122.792414 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: 0.373 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -172.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.522891 (E_RNA) where: Base-Base interactions energy: -72.849 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.641 local terms energy: -99.033293 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -742.294590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.294590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.294590 (E_RNA) where: Base-Base interactions energy: -501.192 where: short stacking energy: -239.637 Base-Backbone interact. energy: -0.673 local terms energy: -240.429289 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -704.920098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.920098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.920098 (E_RNA) where: Base-Base interactions energy: -490.071 where: short stacking energy: -198.605 Base-Backbone interact. energy: 0.035 local terms energy: -214.884513 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -56.565 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -709.708411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.708411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.708411 (E_RNA) where: Base-Base interactions energy: -488.357 where: short stacking energy: -209.117 Base-Backbone interact. energy: -0.778 local terms energy: -220.572819 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -67.639 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: 327 Temperature: 1.050000 Total energy: -626.664848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.664848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.664848 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -190.133 Base-Backbone interact. energy: -0.135 local terms energy: -213.024506 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -54.882 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204372 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -158.069 Base-Backbone interact. energy: -1.483 local terms energy: -194.480598 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -568.058716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058716 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.615 local terms energy: -164.860997 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -472.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.863380 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.515 local terms energy: -157.407780 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -29.621 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -365.851897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851897 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -124.738 Base-Backbone interact. energy: 4.065 local terms energy: -136.145467 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -14.288 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: 327 Temperature: 1.300000 Total energy: -207.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.536428 (E_RNA) where: Base-Base interactions energy: -88.669 where: short stacking energy: -68.043 Base-Backbone interact. energy: 1.704 local terms energy: -120.571010 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: 1.022 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -191.211539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.211539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.211539 (E_RNA) where: Base-Base interactions energy: -75.795 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.444 local terms energy: -114.972669 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.923 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -731.427707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.427707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.427707 (E_RNA) where: Base-Base interactions energy: -508.731 where: short stacking energy: -237.904 Base-Backbone interact. energy: -1.043 local terms energy: -221.654203 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -69.246 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -703.324803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.324803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.324803 (E_RNA) where: Base-Base interactions energy: -481.828 where: short stacking energy: -203.703 Base-Backbone interact. energy: -0.996 local terms energy: -220.500550 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -56.951 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -722.879588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.879588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.879588 (E_RNA) where: Base-Base interactions energy: -502.652 where: short stacking energy: -223.957 Base-Backbone interact. energy: -0.053 local terms energy: -220.174345 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -65.621 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -615.332974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.332974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332974 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -198.069 Base-Backbone interact. energy: 2.739 local terms energy: -202.356824 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -598.050556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050556 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.272 local terms energy: -188.623602 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -570.795746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795746 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.029 local terms energy: -195.358383 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -48.605 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -394.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.082670 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.898 local terms energy: -153.318967 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -22.106 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: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -433.887850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.887850 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.698 local terms energy: -141.560171 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -25.927 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -213.264327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.264327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264327 (E_RNA) where: Base-Base interactions energy: -91.602 where: short stacking energy: -78.812 Base-Backbone interact. energy: -1.703 local terms energy: -119.959502 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -6.647 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -171.754789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.754789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.754789 (E_RNA) where: Base-Base interactions energy: -58.061 where: short stacking energy: -53.962 Base-Backbone interact. energy: -1.699 local terms energy: -111.995290 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -0.542 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -736.196491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.196491 (E_RNA) where: Base-Base interactions energy: -490.537 where: short stacking energy: -237.250 Base-Backbone interact. energy: -0.414 local terms energy: -245.244915 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -720.039286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.039286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.039286 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -223.649 Base-Backbone interact. energy: -1.135 local terms energy: -222.735527 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -672.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.421187 (E_RNA) where: Base-Base interactions energy: -468.813 where: short stacking energy: -199.211 Base-Backbone interact. energy: 1.741 local terms energy: -205.349516 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -54.053 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: 329 Temperature: 1.050000 Total energy: -604.037251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037251 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -184.431 Base-Backbone interact. energy: -1.348 local terms energy: -191.313578 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -568.527316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527316 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.980 local terms energy: -194.655506 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -563.877917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877917 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -161.961 Base-Backbone interact. energy: 0.230 local terms energy: -185.875415 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -44.254 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -398.282462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.282462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.282462 (E_RNA) where: Base-Base interactions energy: -233.327 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.518 local terms energy: -164.436606 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -28.036 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -437.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.377556 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.389 local terms energy: -170.462722 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -28.581 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -249.626205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.626205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.626205 (E_RNA) where: Base-Base interactions energy: -119.983 where: short stacking energy: -53.889 Base-Backbone interact. energy: 0.056 local terms energy: -129.699742 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -172.729844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.729844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729844 (E_RNA) where: Base-Base interactions energy: -62.550 where: short stacking energy: -40.349 Base-Backbone interact. energy: -0.483 local terms energy: -109.697362 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: 3.543 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -720.066810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.066810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.066810 (E_RNA) where: Base-Base interactions energy: -493.839 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.210 local terms energy: -226.017978 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -64.511 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -729.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.266690 (E_RNA) where: Base-Base interactions energy: -512.350 where: short stacking energy: -233.378 Base-Backbone interact. energy: -0.361 local terms energy: -216.556255 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -67.649 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -666.558855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.558855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.558855 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -189.274 Base-Backbone interact. energy: -0.055 local terms energy: -189.540696 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -43.094 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -610.086452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.086452 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -189.179 Base-Backbone interact. energy: -0.157 local terms energy: -181.825993 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.117652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117652 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.891 local terms energy: -177.424741 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -547.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398027 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -179.809 Base-Backbone interact. energy: -0.436 local terms energy: -179.382142 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -45.736 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -447.618439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.618439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.618439 (E_RNA) where: Base-Base interactions energy: -279.950 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.223 local terms energy: -167.445081 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -42.708 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -383.538788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.538788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.538788 (E_RNA) where: Base-Base interactions energy: -217.487 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.970 local terms energy: -165.081842 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -25.693 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -281.815314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.815314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.815314 (E_RNA) where: Base-Base interactions energy: -150.094 where: short stacking energy: -75.338 Base-Backbone interact. energy: -1.256 local terms energy: -130.465110 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.989 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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -201.547617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547617 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -61.968 Base-Backbone interact. energy: 3.366 local terms energy: -111.436820 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -10.472 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -725.198597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.198597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.198597 (E_RNA) where: Base-Base interactions energy: -498.132 where: short stacking energy: -233.967 Base-Backbone interact. energy: -0.130 local terms energy: -226.936052 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -64.457 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -724.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.139619 (E_RNA) where: Base-Base interactions energy: -497.756 where: short stacking energy: -211.489 Base-Backbone interact. energy: -0.579 local terms energy: -225.804712 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -66.434 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -668.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.184275 (E_RNA) where: Base-Base interactions energy: -470.906 where: short stacking energy: -195.993 Base-Backbone interact. energy: 1.995 local terms energy: -199.273933 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -57.634 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -668.080431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.080431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.080431 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -206.317 Base-Backbone interact. energy: -1.029 local terms energy: -219.985040 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -32.805 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -552.890298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890298 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -146.497 Base-Backbone interact. energy: 0.013 local terms energy: -168.410694 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.521544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521544 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -184.464 Base-Backbone interact. energy: -1.557 local terms energy: -176.524106 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -452.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.862435 (E_RNA) where: Base-Base interactions energy: -300.599 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.417 local terms energy: -151.846483 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -26.384 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -388.302337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302337 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.370 local terms energy: -157.943181 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -18.953 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -305.988747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.988747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.988747 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.827 local terms energy: -142.930123 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: 2.545 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -182.826653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.826653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.826653 (E_RNA) where: Base-Base interactions energy: -65.113 where: short stacking energy: -52.865 Base-Backbone interact. energy: -0.317 local terms energy: -117.397307 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -4.436 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -724.609574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.609574 (E_RNA) where: Base-Base interactions energy: -497.006 where: short stacking energy: -225.088 Base-Backbone interact. energy: -2.098 local terms energy: -225.505555 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -65.327 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -711.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.678156 (E_RNA) where: Base-Base interactions energy: -493.604 where: short stacking energy: -234.582 Base-Backbone interact. energy: 0.537 local terms energy: -218.611982 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -69.566 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -664.227982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.227982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.227982 (E_RNA) where: Base-Base interactions energy: -464.949 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.477 local terms energy: -198.801473 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.270 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: 332 Temperature: 1.050000 Total energy: -623.512373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.512373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.512373 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -183.785 Base-Backbone interact. energy: 0.561 local terms energy: -196.097194 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -594.483991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.483991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483991 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -202.523 Base-Backbone interact. energy: -1.266 local terms energy: -192.302900 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -52.510 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -567.122403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.122403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122403 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.016 local terms energy: -183.803173 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -439.648105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648105 (E_RNA) where: Base-Base interactions energy: -276.241 where: short stacking energy: -137.426 Base-Backbone interact. energy: 0.168 local terms energy: -163.575640 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -29.618 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -357.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.720302 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -103.252 Base-Backbone interact. energy: 0.710 local terms energy: -151.183170 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -15.582 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: 332 Temperature: 1.300000 Total energy: -319.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.816472 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -86.322 Base-Backbone interact. energy: -1.518 local terms energy: -131.776287 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -8.824 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -179.765977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.765977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.765977 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -46.315 Base-Backbone interact. energy: -1.199 local terms energy: -125.275755 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -17.546 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -737.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.936873 (E_RNA) where: Base-Base interactions energy: -515.957 where: short stacking energy: -221.171 Base-Backbone interact. energy: 0.712 local terms energy: -222.692664 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -63.534 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -719.708632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.708632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.708632 (E_RNA) where: Base-Base interactions energy: -490.096 where: short stacking energy: -234.780 Base-Backbone interact. energy: -0.488 local terms energy: -229.124861 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -68.942 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -674.820862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.820862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.820862 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -198.805 Base-Backbone interact. energy: -1.834 local terms energy: -208.438572 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -620.989329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.989329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.989329 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.437 local terms energy: -203.130700 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -56.206 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -598.968943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.968943 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.599 local terms energy: -190.993809 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -57.343 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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -528.471637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471637 (E_RNA) where: Base-Base interactions energy: -351.068 where: short stacking energy: -157.130 Base-Backbone interact. energy: 0.196 local terms energy: -177.600541 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -424.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.442273 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.398 local terms energy: -137.970362 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -368.422540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422540 (E_RNA) where: Base-Base interactions energy: -210.081 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.448 local terms energy: -157.892720 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -26.503 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -329.053002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053002 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.295 local terms energy: -148.536240 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -26.489 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -177.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506994 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.499 local terms energy: -112.195864 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: 0.498 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -737.649408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.649408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.649408 (E_RNA) where: Base-Base interactions energy: -505.713 where: short stacking energy: -224.736 Base-Backbone interact. energy: -0.064 local terms energy: -231.871825 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -723.224474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.224474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.224474 (E_RNA) where: Base-Base interactions energy: -500.500 where: short stacking energy: -239.273 Base-Backbone interact. energy: -0.273 local terms energy: -222.451775 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -675.317723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.317723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.317723 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -195.337 Base-Backbone interact. energy: -0.830 local terms energy: -212.883294 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -49.700 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -629.072492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.072492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.072492 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -203.312 Base-Backbone interact. energy: -1.733 local terms energy: -217.679554 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -55.697 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -586.756437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756437 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.660 local terms energy: -202.250144 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.432 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -561.316791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316791 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -170.120 Base-Backbone interact. energy: 3.962 local terms energy: -177.702553 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -377.293110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293110 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -107.370 Base-Backbone interact. energy: 1.482 local terms energy: -153.406861 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -18.514 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -429.982582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.982582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.982582 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.497 local terms energy: -137.416722 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -30.027 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -255.179092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.179092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.179092 (E_RNA) where: Base-Base interactions energy: -144.150 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.733 local terms energy: -110.295976 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -3.826 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -175.171465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.171465 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -53.232 Base-Backbone interact. energy: -1.016 local terms energy: -97.614646 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -4.688 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -738.060057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.060057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.060057 (E_RNA) where: Base-Base interactions energy: -499.963 where: short stacking energy: -219.468 Base-Backbone interact. energy: -1.144 local terms energy: -236.952351 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -68.667 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -705.210050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.210050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.210050 (E_RNA) where: Base-Base interactions energy: -483.872 where: short stacking energy: -224.048 Base-Backbone interact. energy: -0.630 local terms energy: -220.707940 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -63.941 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -672.149370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.149370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.149370 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -192.313 Base-Backbone interact. energy: 2.623 local terms energy: -204.769169 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -52.837 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -598.836101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836101 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -201.405 Base-Backbone interact. energy: -0.278 local terms energy: -193.600962 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -57.981 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -608.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336580 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -193.623 Base-Backbone interact. energy: -0.181 local terms energy: -181.851558 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -56.470 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.989650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989650 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.229 local terms energy: -180.194396 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -43.410 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -384.632411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.632411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.632411 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -107.099 Base-Backbone interact. energy: -2.436 local terms energy: -143.431778 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -10.746 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -438.190202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.190202 (E_RNA) where: Base-Base interactions energy: -291.246 where: short stacking energy: -131.726 Base-Backbone interact. energy: -1.879 local terms energy: -145.064314 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -30.527 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -259.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246600 (E_RNA) where: Base-Base interactions energy: -133.507 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.627 local terms energy: -125.112641 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -5.975 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -187.213627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.213627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.213627 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.463 local terms energy: -130.958677 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.370 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -738.493795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.493795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.493795 (E_RNA) where: Base-Base interactions energy: -512.015 where: short stacking energy: -224.979 Base-Backbone interact. energy: -1.178 local terms energy: -225.300928 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -70.462 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -714.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.610091 (E_RNA) where: Base-Base interactions energy: -492.287 where: short stacking energy: -233.618 Base-Backbone interact. energy: 0.161 local terms energy: -222.483490 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -696.348502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.348502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.348502 (E_RNA) where: Base-Base interactions energy: -472.441 where: short stacking energy: -206.030 Base-Backbone interact. energy: -0.684 local terms energy: -223.223930 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -58.217 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -614.251374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.251374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251374 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.290 local terms energy: -200.419445 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -611.299486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.299486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299486 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -190.723 Base-Backbone interact. energy: 0.413 local terms energy: -212.457172 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -567.012713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.012713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012713 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -170.638 Base-Backbone interact. energy: 0.507 local terms energy: -172.651862 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -41.692 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -425.249685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.249685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.249685 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -135.643 Base-Backbone interact. energy: 1.586 local terms energy: -162.397634 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -28.764 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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -375.212321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.212321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212321 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.318 local terms energy: -157.871134 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -25.173 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -219.120044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.120044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.120044 (E_RNA) where: Base-Base interactions energy: -96.728 where: short stacking energy: -61.245 Base-Backbone interact. energy: -1.119 local terms energy: -121.273430 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -2.706 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -281.301527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.301527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301527 (E_RNA) where: Base-Base interactions energy: -139.928 where: short stacking energy: -72.426 Base-Backbone interact. energy: 1.074 local terms energy: -142.447671 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -735.449878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.449878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.449878 (E_RNA) where: Base-Base interactions energy: -525.514 where: short stacking energy: -233.327 Base-Backbone interact. energy: 0.455 local terms energy: -210.390591 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -69.895 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -714.472238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.472238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.472238 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -234.997 Base-Backbone interact. energy: 0.439 local terms energy: -230.278511 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -66.498 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -685.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.322682 (E_RNA) where: Base-Base interactions energy: -488.521 where: short stacking energy: -200.528 Base-Backbone interact. energy: -0.745 local terms energy: -196.056698 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.488739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488739 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -185.084 Base-Backbone interact. energy: -0.645 local terms energy: -191.402763 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -49.406 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -591.276171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276171 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -186.785 Base-Backbone interact. energy: -0.793 local terms energy: -205.252304 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -546.557024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557024 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -163.473 Base-Backbone interact. energy: -1.292 local terms energy: -166.322703 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -37.388 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -420.636595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636595 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.520 local terms energy: -154.820252 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -389.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.385383 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.710 local terms energy: -151.143601 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -21.170 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -190.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.235773 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.784 local terms energy: -117.899096 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -6.971 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: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -257.324803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.324803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.324803 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.589 local terms energy: -113.675326 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -735.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.994809 (E_RNA) where: Base-Base interactions energy: -507.945 where: short stacking energy: -221.165 Base-Backbone interact. energy: 0.392 local terms energy: -228.441921 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -68.379 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -718.400806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.400806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400806 (E_RNA) where: Base-Base interactions energy: -485.486 where: short stacking energy: -225.399 Base-Backbone interact. energy: -1.238 local terms energy: -231.676421 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -64.494 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -692.525288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.525288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.525288 (E_RNA) where: Base-Base interactions energy: -477.599 where: short stacking energy: -194.937 Base-Backbone interact. energy: -0.927 local terms energy: -213.998725 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -57.911 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -605.058168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058168 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -186.952 Base-Backbone interact. energy: -0.259 local terms energy: -198.072269 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -35.267 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -586.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526371 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.897 local terms energy: -189.195629 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -46.664 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -559.734726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.734726 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -161.408 Base-Backbone interact. energy: 2.383 local terms energy: -189.186713 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -506.106388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.106388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106388 (E_RNA) where: Base-Base interactions energy: -319.517 where: short stacking energy: -148.837 Base-Backbone interact. energy: -1.050 local terms energy: -185.538810 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -35.675 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -424.490006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.490006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.490006 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -127.915 Base-Backbone interact. energy: -1.694 local terms energy: -151.896949 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -28.177 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -283.502413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.502413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.502413 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -102.844 Base-Backbone interact. energy: -2.176 local terms energy: -119.585416 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -7.786 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -172.835798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.835798 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -57.189 Base-Backbone interact. energy: 4.095 local terms energy: -111.434897 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -737.766890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.766890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.766890 (E_RNA) where: Base-Base interactions energy: -506.260 where: short stacking energy: -226.210 Base-Backbone interact. energy: -2.110 local terms energy: -229.397013 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -65.468 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -698.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.797317 (E_RNA) where: Base-Base interactions energy: -496.618 where: short stacking energy: -200.525 Base-Backbone interact. energy: 0.830 local terms energy: -203.009561 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -701.923075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.923075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.923075 (E_RNA) where: Base-Base interactions energy: -481.702 where: short stacking energy: -220.362 Base-Backbone interact. energy: -0.021 local terms energy: -220.200470 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -65.894 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -612.143525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.143525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143525 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -195.965 Base-Backbone interact. energy: 0.580 local terms energy: -191.605757 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.233281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233281 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -187.425 Base-Backbone interact. energy: -0.672 local terms energy: -192.919206 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -48.612 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -573.111579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111579 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -186.460 Base-Backbone interact. energy: -0.183 local terms energy: -176.532461 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -53.343 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -473.070006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.070006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.070006 (E_RNA) where: Base-Base interactions energy: -304.489 where: short stacking energy: -132.903 Base-Backbone interact. energy: -1.802 local terms energy: -166.779020 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -30.415 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: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -411.053849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.053849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.053849 (E_RNA) where: Base-Base interactions energy: -242.568 where: short stacking energy: -121.434 Base-Backbone interact. energy: 0.849 local terms energy: -169.334494 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -21.631 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -299.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438629 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -84.946 Base-Backbone interact. energy: 0.850 local terms energy: -127.677747 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -19.510 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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -178.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710619 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -49.133 Base-Backbone interact. energy: -1.580 local terms energy: -106.490625 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -0.490 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -742.021489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.021489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.021489 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -232.367 Base-Backbone interact. energy: 1.616 local terms energy: -234.462584 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -67.406 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -714.091394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.091394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.091394 (E_RNA) where: Base-Base interactions energy: -507.257 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.239 local terms energy: -206.595326 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -56.235 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: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -716.106465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.106465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.106465 (E_RNA) where: Base-Base interactions energy: -487.572 where: short stacking energy: -233.127 Base-Backbone interact. energy: -0.812 local terms energy: -227.721881 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -604.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029252 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -189.198 Base-Backbone interact. energy: -1.212 local terms energy: -209.048793 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -52.389 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -604.938533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.938533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938533 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -187.429 Base-Backbone interact. energy: 0.656 local terms energy: -196.544541 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.697 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -564.331201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331201 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.755 local terms energy: -175.006028 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -51.972 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -467.845341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.845341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.845341 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -145.102 Base-Backbone interact. energy: -1.534 local terms energy: -157.397028 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -37.371 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -408.936901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.936901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.936901 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -119.893 Base-Backbone interact. energy: 0.365 local terms energy: -148.492685 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -18.842 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: 340 Temperature: 1.300000 Total energy: -349.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242447 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -100.989 Base-Backbone interact. energy: 2.140 local terms energy: -146.625135 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -24.229 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -189.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.950905 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -40.085 Base-Backbone interact. energy: -0.715 local terms energy: -113.420366 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: 5.212 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -728.814801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.814801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.814801 (E_RNA) where: Base-Base interactions energy: -512.990 where: short stacking energy: -224.299 Base-Backbone interact. energy: 0.700 local terms energy: -216.524739 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -71.064 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -702.033583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.033583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.033583 (E_RNA) where: Base-Base interactions energy: -498.349 where: short stacking energy: -208.791 Base-Backbone interact. energy: -0.340 local terms energy: -203.345038 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -54.601 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -711.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.289308 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -225.973 Base-Backbone interact. energy: -1.390 local terms energy: -233.208773 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -67.245 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.515722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515722 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -189.761 Base-Backbone interact. energy: -0.853 local terms energy: -189.557439 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -565.969700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969700 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -164.593 Base-Backbone interact. energy: 1.115 local terms energy: -192.433315 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.815 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -562.101094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101094 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -162.838 Base-Backbone interact. energy: -1.297 local terms energy: -188.813165 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -473.173947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.173947 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -136.059 Base-Backbone interact. energy: 1.063 local terms energy: -177.719694 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -35.803 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -406.976325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.976325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.976325 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -124.279 Base-Backbone interact. energy: 2.676 local terms energy: -154.949299 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -20.028 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -374.231611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.231611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.231611 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -107.149 Base-Backbone interact. energy: 2.233 local terms energy: -144.713741 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -18.619 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -173.864756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.864756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.864756 (E_RNA) where: Base-Base interactions energy: -57.570 where: short stacking energy: -45.919 Base-Backbone interact. energy: 1.826 local terms energy: -118.120603 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: 6.641 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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -726.864767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.864767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.864767 (E_RNA) where: Base-Base interactions energy: -499.610 where: short stacking energy: -227.997 Base-Backbone interact. energy: -0.828 local terms energy: -226.426910 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -66.866 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -693.592320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.592320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.592320 (E_RNA) where: Base-Base interactions energy: -483.003 where: short stacking energy: -209.438 Base-Backbone interact. energy: -0.468 local terms energy: -210.121403 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -57.228 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -703.463820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.463820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.463820 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -223.435 Base-Backbone interact. energy: 0.375 local terms energy: -219.847994 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -61.699 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: 342 Temperature: 1.050000 Total energy: -602.457608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457608 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -185.501 Base-Backbone interact. energy: -0.374 local terms energy: -198.081972 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.229 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -582.627448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627448 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -175.757 Base-Backbone interact. energy: 0.243 local terms energy: -193.004066 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.066 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -571.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428183 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -159.971 Base-Backbone interact. energy: -1.411 local terms energy: -190.214518 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.575 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -422.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.615148 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -127.947 Base-Backbone interact. energy: 2.511 local terms energy: -167.416546 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -28.524 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -449.629437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629437 (E_RNA) where: Base-Base interactions energy: -286.490 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.559 local terms energy: -162.580773 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -36.201 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -397.413810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.413810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413810 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.607 local terms energy: -149.481224 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -21.387 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -193.042959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.042959 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -52.072 Base-Backbone interact. energy: -0.357 local terms energy: -110.271167 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -3.180 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -729.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.499045 (E_RNA) where: Base-Base interactions energy: -493.080 where: short stacking energy: -222.235 Base-Backbone interact. energy: -0.480 local terms energy: -235.939519 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -69.126 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: 343 Temperature: 0.950000 Total energy: -716.604336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.604336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.604336 (E_RNA) where: Base-Base interactions energy: -485.879 where: short stacking energy: -232.157 Base-Backbone interact. energy: -0.806 local terms energy: -229.919350 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -65.041 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -687.155152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.155152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.155152 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -202.825 Base-Backbone interact. energy: -1.143 local terms energy: -217.655377 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -31.259 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -617.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447946 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.111 local terms energy: -211.620806 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -57.559 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -590.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923095 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.523 local terms energy: -195.432737 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -41.346 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -536.535488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.535488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.535488 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.222 local terms energy: -171.992664 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -40.210 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -417.446068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.446068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.446068 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -108.893 Base-Backbone interact. energy: -0.549 local terms energy: -139.762651 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -19.522 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -445.136517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.136517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.136517 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -142.220 Base-Backbone interact. energy: 1.441 local terms energy: -149.767815 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -31.515 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -371.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.022123 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -119.164 Base-Backbone interact. energy: 0.134 local terms energy: -143.210966 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -23.295 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -221.771670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771670 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -74.763 Base-Backbone interact. energy: 0.220 local terms energy: -103.288005 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -6.073 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -715.104750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.104750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.104750 (E_RNA) where: Base-Base interactions energy: -493.643 where: short stacking energy: -218.271 Base-Backbone interact. energy: -1.189 local terms energy: -220.273152 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -66.902 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: 344 Temperature: 0.950000 Total energy: -716.217674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.217674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.217674 (E_RNA) where: Base-Base interactions energy: -494.503 where: short stacking energy: -230.026 Base-Backbone interact. energy: -0.333 local terms energy: -221.381367 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -662.141435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.141435 (E_RNA) where: Base-Base interactions energy: -465.164 where: short stacking energy: -201.916 Base-Backbone interact. energy: -0.114 local terms energy: -196.862952 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -614.711113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.711113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711113 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -191.391 Base-Backbone interact. energy: 1.843 local terms energy: -214.612914 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -56.944 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.259607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259607 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.126 local terms energy: -192.177600 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -44.063 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -545.679841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679841 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.964 local terms energy: -161.367577 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -43.385 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -473.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.929930 (E_RNA) where: Base-Base interactions energy: -298.673 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.084 local terms energy: -175.172403 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -399.196109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.196109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.196109 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -102.602 Base-Backbone interact. energy: 0.087 local terms energy: -163.383388 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -22.765 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -381.790976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.790976 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.532 local terms energy: -149.289653 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -28.545 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -196.661287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.661287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.661287 (E_RNA) where: Base-Base interactions energy: -68.020 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.597 local terms energy: -128.044585 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -1.798 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -721.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.769690 (E_RNA) where: Base-Base interactions energy: -495.290 where: short stacking energy: -221.864 Base-Backbone interact. energy: 1.440 local terms energy: -227.919660 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -693.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.731911 (E_RNA) where: Base-Base interactions energy: -471.109 where: short stacking energy: -222.481 Base-Backbone interact. energy: -0.846 local terms energy: -221.776768 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -59.406 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -677.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.942268 (E_RNA) where: Base-Base interactions energy: -468.981 where: short stacking energy: -215.626 Base-Backbone interact. energy: -1.559 local terms energy: -207.402365 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -54.597 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.931307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931307 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.049 local terms energy: -184.859658 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -593.730442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.730442 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.599 local terms energy: -202.839096 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -56.089 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -558.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653652 (E_RNA) where: Base-Base interactions energy: -367.759 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.871 local terms energy: -190.023611 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.670 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -482.569341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.569341 (E_RNA) where: Base-Base interactions energy: -327.294 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.311 local terms energy: -154.963891 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.841 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -406.468511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.468511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.468511 (E_RNA) where: Base-Base interactions energy: -244.067 where: short stacking energy: -132.721 Base-Backbone interact. energy: -0.638 local terms energy: -161.763938 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -26.988 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -409.197692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.197692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.197692 (E_RNA) where: Base-Base interactions energy: -252.307 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.521 local terms energy: -156.369759 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -32.070 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -194.094419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.094419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.094419 (E_RNA) where: Base-Base interactions energy: -89.224 where: short stacking energy: -76.110 Base-Backbone interact. energy: 0.684 local terms energy: -105.554232 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -7.961 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -727.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.979341 (E_RNA) where: Base-Base interactions energy: -495.221 where: short stacking energy: -225.792 Base-Backbone interact. energy: -0.717 local terms energy: -232.041459 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -63.097 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -725.943008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.943008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.943008 (E_RNA) where: Base-Base interactions energy: -490.817 where: short stacking energy: -221.231 Base-Backbone interact. energy: -0.056 local terms energy: -235.070646 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -682.171519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171519 (E_RNA) where: Base-Base interactions energy: -490.396 where: short stacking energy: -194.245 Base-Backbone interact. energy: 3.150 local terms energy: -194.926239 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -55.621 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -620.361606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.361606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.361606 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -192.271 Base-Backbone interact. energy: 1.571 local terms energy: -214.849659 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -592.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967472 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -196.066 Base-Backbone interact. energy: -0.326 local terms energy: -192.633576 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -52.527 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -596.071107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071107 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -185.038 Base-Backbone interact. energy: -0.149 local terms energy: -187.730442 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -52.506 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -463.313890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.313890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.313890 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.444 local terms energy: -167.418827 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -25.744 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -374.893015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.893015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.893015 (E_RNA) where: Base-Base interactions energy: -242.876 where: short stacking energy: -123.580 Base-Backbone interact. energy: -1.493 local terms energy: -130.523390 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -23.444 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -383.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.026950 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -114.692 Base-Backbone interact. energy: -1.070 local terms energy: -134.280651 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -18.091 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -191.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370098 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.656 local terms energy: -114.505165 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -707.281284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.281284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.281284 (E_RNA) where: Base-Base interactions energy: -483.112 where: short stacking energy: -233.334 Base-Backbone interact. energy: -0.037 local terms energy: -224.132095 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -67.784 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -721.980957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.980957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.980957 (E_RNA) where: Base-Base interactions energy: -503.320 where: short stacking energy: -219.774 Base-Backbone interact. energy: -0.643 local terms energy: -218.018530 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -66.693 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -677.436277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.436277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.436277 (E_RNA) where: Base-Base interactions energy: -471.807 where: short stacking energy: -195.856 Base-Backbone interact. energy: -0.654 local terms energy: -204.974563 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -578.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642445 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.236 local terms energy: -196.308061 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.741 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -597.516363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516363 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -193.235 Base-Backbone interact. energy: -0.040 local terms energy: -197.326493 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -581.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899778 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.605 local terms energy: -194.697505 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -26.398 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -460.842801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.842801 (E_RNA) where: Base-Base interactions energy: -291.742 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.262 local terms energy: -168.839353 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -359.307793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.307793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.307793 (E_RNA) where: Base-Base interactions energy: -241.358 where: short stacking energy: -115.283 Base-Backbone interact. energy: 0.836 local terms energy: -118.785232 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -10.958 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -367.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812744 (E_RNA) where: Base-Base interactions energy: -223.470 where: short stacking energy: -110.202 Base-Backbone interact. energy: 0.568 local terms energy: -144.910760 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -21.479 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -206.105730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.105730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.105730 (E_RNA) where: Base-Base interactions energy: -78.556 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.541 local terms energy: -127.008551 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -2.665 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: 348 Temperature: 0.900000 Total energy: -734.875313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.875313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.875313 (E_RNA) where: Base-Base interactions energy: -494.880 where: short stacking energy: -229.194 Base-Backbone interact. energy: -0.136 local terms energy: -239.859295 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -68.557 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -717.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.885116 (E_RNA) where: Base-Base interactions energy: -495.930 where: short stacking energy: -214.743 Base-Backbone interact. energy: -0.513 local terms energy: -221.441934 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -689.345792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.345792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.345792 (E_RNA) where: Base-Base interactions energy: -485.939 where: short stacking energy: -210.710 Base-Backbone interact. energy: -1.199 local terms energy: -202.208163 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -58.320 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -557.604001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604001 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.448 local terms energy: -187.950472 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -47.527 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704918 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.671 local terms energy: -190.423023 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -43.182 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -601.465038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465038 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -192.694 Base-Backbone interact. energy: -1.319 local terms energy: -209.412450 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -55.873 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -488.483093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.483093 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -140.929 Base-Backbone interact. energy: -1.177 local terms energy: -173.645070 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -361.862740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.862740 (E_RNA) where: Base-Base interactions energy: -211.532 where: short stacking energy: -104.938 Base-Backbone interact. energy: -1.270 local terms energy: -149.060585 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -16.880 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -372.227417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.227417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227417 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -94.725 Base-Backbone interact. energy: 0.709 local terms energy: -162.393320 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -20.350 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -173.780904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.780904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.780904 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.063 local terms energy: -118.155690 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 8.539 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -737.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.821320 (E_RNA) where: Base-Base interactions energy: -508.934 where: short stacking energy: -237.232 Base-Backbone interact. energy: -0.583 local terms energy: -228.304196 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -63.179 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -725.952826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.952826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.952826 (E_RNA) where: Base-Base interactions energy: -499.292 where: short stacking energy: -208.524 Base-Backbone interact. energy: -0.084 local terms energy: -226.576906 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -69.789 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: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -670.619035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.619035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.619035 (E_RNA) where: Base-Base interactions energy: -463.179 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.505 local terms energy: -206.934601 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.191 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -618.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.973098 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.852 local terms energy: -205.561964 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.733305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733305 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.110 local terms energy: -199.213280 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.208 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -594.798889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798889 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.189 local terms energy: -199.502703 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -476.506065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.506065 (E_RNA) where: Base-Base interactions energy: -300.443 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.417 local terms energy: -175.646248 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -374.725624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.725624 (E_RNA) where: Base-Base interactions energy: -230.749 where: short stacking energy: -126.361 Base-Backbone interact. energy: 1.580 local terms energy: -145.556068 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -22.131 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: 349 Temperature: 1.300000 Total energy: -365.680110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.680110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.680110 (E_RNA) where: Base-Base interactions energy: -226.474 where: short stacking energy: -108.022 Base-Backbone interact. energy: 0.570 local terms energy: -139.776358 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -19.143 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -183.867129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.867129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.867129 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.221 local terms energy: -125.147777 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 1.604 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -725.631591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631591 (E_RNA) where: Base-Base interactions energy: -495.332 where: short stacking energy: -209.058 Base-Backbone interact. energy: -0.680 local terms energy: -229.619242 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -66.766 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -701.716244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.716244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.716244 (E_RNA) where: Base-Base interactions energy: -477.910 where: short stacking energy: -214.860 Base-Backbone interact. energy: 0.009 local terms energy: -223.815509 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -680.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.165095 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.961 local terms energy: -198.813495 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -49.143 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -630.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.960187 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -201.229 Base-Backbone interact. energy: -0.596 local terms energy: -201.803029 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -55.669 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -598.984626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984626 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -180.139 Base-Backbone interact. energy: -0.069 local terms energy: -195.052015 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -57.100 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -567.477248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477248 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.035 local terms energy: -184.367201 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.383 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -475.585597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.585597 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -127.305 Base-Backbone interact. energy: 0.197 local terms energy: -180.257471 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -408.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223686 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -119.039 Base-Backbone interact. energy: 0.308 local terms energy: -162.903549 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -25.703 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -359.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.747733 (E_RNA) where: Base-Base interactions energy: -215.311 where: short stacking energy: -95.320 Base-Backbone interact. energy: -1.649 local terms energy: -142.788327 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -17.983 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -176.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.986765 (E_RNA) where: Base-Base interactions energy: -63.173 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.843 local terms energy: -112.970572 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 11.358 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -740.728186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.728186 (E_RNA) where: Base-Base interactions energy: -520.003 where: short stacking energy: -230.068 Base-Backbone interact. energy: -0.243 local terms energy: -220.482465 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -65.741 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: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -686.032228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.032228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.032228 (E_RNA) where: Base-Base interactions energy: -484.717 where: short stacking energy: -206.658 Base-Backbone interact. energy: 1.071 local terms energy: -202.386611 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -54.402 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -704.135202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.135202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135202 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -224.478 Base-Backbone interact. energy: -0.447 local terms energy: -220.386148 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -65.502 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: 351 Temperature: 1.050000 Total energy: -617.577976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.577976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577976 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.887 local terms energy: -201.737488 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -27.463 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -567.173235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173235 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.500 local terms energy: -203.847081 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.692543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692543 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.924 local terms energy: -173.978580 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -43.035 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -462.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.682504 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.655 local terms energy: -164.031783 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.158 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: 351 Temperature: 1.250000 Total energy: -389.692736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692736 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.471 local terms energy: -158.988766 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -26.020 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -302.123007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.123007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123007 (E_RNA) where: Base-Base interactions energy: -174.809 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.864 local terms energy: -126.450103 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -10.439 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -183.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.083566 (E_RNA) where: Base-Base interactions energy: -52.379 where: short stacking energy: -51.160 Base-Backbone interact. energy: -0.430 local terms energy: -130.274978 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -727.115245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.115245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.115245 (E_RNA) where: Base-Base interactions energy: -500.108 where: short stacking energy: -212.507 Base-Backbone interact. energy: -1.071 local terms energy: -225.936210 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -693.723808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.723808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.723808 (E_RNA) where: Base-Base interactions energy: -494.335 where: short stacking energy: -198.244 Base-Backbone interact. energy: 0.700 local terms energy: -200.088951 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -711.943992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.943992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.943992 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -228.517 Base-Backbone interact. energy: 0.075 local terms energy: -226.642251 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -67.831 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: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -621.534440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534440 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -178.838 Base-Backbone interact. energy: 0.337 local terms energy: -201.777266 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.313 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -577.149558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149558 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.323 local terms energy: -200.509598 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -47.306 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: 352 Temperature: 1.150000 Total energy: -537.513389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.513389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.513389 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -159.705 Base-Backbone interact. energy: 0.881 local terms energy: -175.047007 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.956 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -467.729686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.729686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.729686 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -141.019 Base-Backbone interact. energy: 1.175 local terms energy: -167.756885 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -376.503733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.503733 (E_RNA) where: Base-Base interactions energy: -228.361 where: short stacking energy: -109.681 Base-Backbone interact. energy: -1.254 local terms energy: -146.888637 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -26.659 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -290.768117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.768117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.768117 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.459 local terms energy: -125.218550 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -10.857 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -185.115886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.115886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.115886 (E_RNA) where: Base-Base interactions energy: -80.984 where: short stacking energy: -39.109 Base-Backbone interact. energy: -0.514 local terms energy: -103.617403 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: 11.594 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -721.386016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.386016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.386016 (E_RNA) where: Base-Base interactions energy: -492.649 where: short stacking energy: -215.573 Base-Backbone interact. energy: -0.713 local terms energy: -228.024360 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -66.890 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -695.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.228918 (E_RNA) where: Base-Base interactions energy: -494.440 where: short stacking energy: -191.450 Base-Backbone interact. energy: -0.034 local terms energy: -200.755335 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -47.511 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -699.136946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.136946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.136946 (E_RNA) where: Base-Base interactions energy: -472.422 where: short stacking energy: -225.227 Base-Backbone interact. energy: -0.808 local terms energy: -225.906711 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -61.911 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -653.698168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.698168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.698168 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -189.359 Base-Backbone interact. energy: -0.326 local terms energy: -208.060736 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -34.397 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -588.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313308 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.663 local terms energy: -197.267014 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -509.427491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.427491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427491 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -155.702 Base-Backbone interact. energy: 0.497 local terms energy: -187.048856 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -43.290 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -474.185541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.185541 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.225 local terms energy: -165.200573 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -385.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475627 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.488 local terms energy: -145.584433 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -14.210 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -291.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.794175 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -86.068 Base-Backbone interact. energy: 0.393 local terms energy: -138.395896 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -7.231 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -185.817143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.817143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.817143 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -39.843 Base-Backbone interact. energy: 0.468 local terms energy: -117.885200 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: 7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -727.145694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.145694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.145694 (E_RNA) where: Base-Base interactions energy: -502.623 where: short stacking energy: -221.159 Base-Backbone interact. energy: -0.314 local terms energy: -224.208347 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -688.545685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.545685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.545685 (E_RNA) where: Base-Base interactions energy: -476.833 where: short stacking energy: -201.074 Base-Backbone interact. energy: -0.537 local terms energy: -211.175717 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -54.065 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -695.532471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.532471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.532471 (E_RNA) where: Base-Base interactions energy: -467.391 where: short stacking energy: -220.572 Base-Backbone interact. energy: -0.551 local terms energy: -227.590465 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -60.724 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -609.627824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627824 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -183.793 Base-Backbone interact. energy: 0.666 local terms energy: -200.645733 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -54.250 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119915 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -179.159 Base-Backbone interact. energy: 1.888 local terms energy: -166.490483 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -504.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889961 (E_RNA) where: Base-Base interactions energy: -314.367 where: short stacking energy: -146.160 Base-Backbone interact. energy: -1.034 local terms energy: -189.488646 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -37.743 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -444.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.163314 (E_RNA) where: Base-Base interactions energy: -294.682 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.082 local terms energy: -149.399855 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -31.901 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -381.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759905 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -110.157 Base-Backbone interact. energy: 1.396 local terms energy: -154.382574 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -25.794 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -345.044537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.044537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044537 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.079 local terms energy: -141.750594 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -17.662 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -182.615448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.615448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.615448 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.476 local terms energy: -119.875865 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: 11.389 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -732.853159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.853159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.853159 (E_RNA) where: Base-Base interactions energy: -505.898 where: short stacking energy: -220.703 Base-Backbone interact. energy: -0.364 local terms energy: -226.591634 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -66.927 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: 355 Temperature: 0.950000 Total energy: -712.339054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.339054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.339054 (E_RNA) where: Base-Base interactions energy: -492.791 where: short stacking energy: -230.335 Base-Backbone interact. energy: -0.477 local terms energy: -219.070980 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -687.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.397088 (E_RNA) where: Base-Base interactions energy: -495.593 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.658 local terms energy: -191.145864 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -57.014 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -629.884110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.884110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.884110 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -181.119 Base-Backbone interact. energy: -0.370 local terms energy: -204.520242 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -605.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928240 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -172.901 Base-Backbone interact. energy: 3.732 local terms energy: -193.356873 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -44.837 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -527.138088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.138088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.138088 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.290 local terms energy: -179.787185 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -454.903773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.903773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.903773 (E_RNA) where: Base-Base interactions energy: -299.518 where: short stacking energy: -146.610 Base-Backbone interact. energy: 2.241 local terms energy: -157.626347 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -31.519 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -368.092710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092710 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -102.672 Base-Backbone interact. energy: -1.452 local terms energy: -126.892951 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -8.965 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -334.371876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371876 (E_RNA) where: Base-Base interactions energy: -194.126 where: short stacking energy: -101.256 Base-Backbone interact. energy: -1.512 local terms energy: -138.733276 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -26.164 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -181.166513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.166513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.166513 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.573 local terms energy: -118.626693 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.460 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -727.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.953034 (E_RNA) where: Base-Base interactions energy: -492.447 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.415 local terms energy: -235.091000 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -65.818 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -704.616529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.616529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.616529 (E_RNA) where: Base-Base interactions energy: -493.473 where: short stacking energy: -227.028 Base-Backbone interact. energy: -0.613 local terms energy: -210.529731 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -645.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.187774 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.435 local terms energy: -199.941436 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -54.392 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -674.724952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.724952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.724952 (E_RNA) where: Base-Base interactions energy: -478.092 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.831 local terms energy: -194.801911 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.165898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165898 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.502 local terms energy: -187.326394 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.432574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432574 (E_RNA) where: Base-Base interactions energy: -338.313 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.976 local terms energy: -188.143504 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -44.144 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -481.880956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.880956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.880956 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.269 local terms energy: -166.359235 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -378.765804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.765804 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -119.070 Base-Backbone interact. energy: -1.093 local terms energy: -140.025331 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -17.289 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -349.670151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670151 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -105.408 Base-Backbone interact. energy: 1.772 local terms energy: -146.910795 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -26.494 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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -177.537442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.537442 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -53.821 Base-Backbone interact. energy: 0.993 local terms energy: -112.981162 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: 0.032 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -734.000576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.000576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.000576 (E_RNA) where: Base-Base interactions energy: -508.502 where: short stacking energy: -229.217 Base-Backbone interact. energy: -0.307 local terms energy: -225.191438 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -717.728517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.728517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.728517 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -233.022 Base-Backbone interact. energy: -0.053 local terms energy: -238.383558 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -71.683 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -663.409718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.409718 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.015 local terms energy: -210.455640 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -27.000 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -662.633111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.633111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.633111 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -205.434 Base-Backbone interact. energy: 0.621 local terms energy: -188.043283 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -52.386 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.766864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766864 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -172.836 Base-Backbone interact. energy: -1.812 local terms energy: -195.867565 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -47.241 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -537.122148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.122148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122148 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -157.447 Base-Backbone interact. energy: 2.124 local terms energy: -180.383434 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -492.055919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.055919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.055919 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -145.974 Base-Backbone interact. energy: -1.315 local terms energy: -165.669352 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.575 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: 357 Temperature: 1.250000 Total energy: -393.043565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.043565 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.943 local terms energy: -142.688606 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -24.900 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -339.690872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690872 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -109.210 Base-Backbone interact. energy: 0.760 local terms energy: -133.656695 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -198.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.467296 (E_RNA) where: Base-Base interactions energy: -84.215 where: short stacking energy: -48.592 Base-Backbone interact. energy: 0.116 local terms energy: -114.368901 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -748.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.081182 (E_RNA) where: Base-Base interactions energy: -523.799 where: short stacking energy: -234.790 Base-Backbone interact. energy: 0.201 local terms energy: -224.483776 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -31.458 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -730.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.245635 (E_RNA) where: Base-Base interactions energy: -498.351 where: short stacking energy: -230.770 Base-Backbone interact. energy: -0.904 local terms energy: -230.990173 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -70.112 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -683.974190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.974190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.974190 (E_RNA) where: Base-Base interactions energy: -479.887 where: short stacking energy: -194.385 Base-Backbone interact. energy: -0.347 local terms energy: -203.740824 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -647.853965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.853965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.853965 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -199.118 Base-Backbone interact. energy: -1.016 local terms energy: -211.646611 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.337725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337725 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.295 local terms energy: -185.852669 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.711 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -526.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687097 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.399 local terms energy: -174.560761 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -42.069 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -464.787941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787941 (E_RNA) where: Base-Base interactions energy: -304.457 where: short stacking energy: -137.373 Base-Backbone interact. energy: -1.144 local terms energy: -159.187181 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -33.170 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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -384.820651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.820651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820651 (E_RNA) where: Base-Base interactions energy: -222.133 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.725 local terms energy: -161.962507 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -25.542 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -317.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.886389 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.769 local terms energy: -131.396648 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -11.450 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -192.095776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.095776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.095776 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.074 local terms energy: -118.616087 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: 8.272 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -732.324806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.324806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.324806 (E_RNA) where: Base-Base interactions energy: -514.645 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.084 local terms energy: -217.595110 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -66.432 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -699.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.240163 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -212.892 Base-Backbone interact. energy: -0.324 local terms energy: -226.330171 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -699.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.757628 (E_RNA) where: Base-Base interactions energy: -509.902 where: short stacking energy: -204.444 Base-Backbone interact. energy: 2.518 local terms energy: -192.374359 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -54.683 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -661.650189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.650189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.650189 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -203.496 Base-Backbone interact. energy: 2.093 local terms energy: -213.225595 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -63.558 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.971122 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -184.384 Base-Backbone interact. energy: -1.262 local terms energy: -203.197697 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -51.050 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -521.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.713949 (E_RNA) where: Base-Base interactions energy: -350.508 where: short stacking energy: -169.461 Base-Backbone interact. energy: 1.147 local terms energy: -172.352556 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -39.728 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -461.367181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.367181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.367181 (E_RNA) where: Base-Base interactions energy: -292.921 where: short stacking energy: -136.185 Base-Backbone interact. energy: -1.371 local terms energy: -167.074848 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -37.700 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: 359 Temperature: 1.250000 Total energy: -406.902323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.902323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.902323 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -126.563 Base-Backbone interact. energy: 1.155 local terms energy: -151.217395 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.922 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -321.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402966 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.667 local terms energy: -158.444737 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -13.243 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -175.971200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.971200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.971200 (E_RNA) where: Base-Base interactions energy: -54.605 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.405 local terms energy: -120.960524 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -728.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.577106 (E_RNA) where: Base-Base interactions energy: -506.837 where: short stacking energy: -223.828 Base-Backbone interact. energy: -0.504 local terms energy: -221.235600 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -703.393524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.393524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.393524 (E_RNA) where: Base-Base interactions energy: -476.514 where: short stacking energy: -215.044 Base-Backbone interact. energy: -0.282 local terms energy: -226.597450 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -60.480 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -675.394997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.394997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.394997 (E_RNA) where: Base-Base interactions energy: -473.935 where: short stacking energy: -186.781 Base-Backbone interact. energy: -0.536 local terms energy: -200.923539 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -51.844 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -636.986364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.986364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.986364 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.261 local terms energy: -212.537954 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -588.606008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606008 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -187.507 Base-Backbone interact. energy: -0.497 local terms energy: -187.575029 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -57.176 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -545.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.291251 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.327 local terms energy: -170.026577 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.949 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -459.454607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.454607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.454607 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -135.555 Base-Backbone interact. energy: 0.439 local terms energy: -155.113171 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -33.834 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -362.838436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.838436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.838436 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -107.193 Base-Backbone interact. energy: 0.455 local terms energy: -144.133688 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -13.149 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: 360 Temperature: 1.300000 Total energy: -281.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.819685 (E_RNA) where: Base-Base interactions energy: -153.354 where: short stacking energy: -89.529 Base-Backbone interact. energy: -1.118 local terms energy: -127.347623 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -24.420 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -188.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.191081 (E_RNA) where: Base-Base interactions energy: -65.707 where: short stacking energy: -45.610 Base-Backbone interact. energy: 2.196 local terms energy: -124.679177 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -742.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.651215 (E_RNA) where: Base-Base interactions energy: -508.175 where: short stacking energy: -226.796 Base-Backbone interact. energy: -0.892 local terms energy: -233.584627 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -35.502 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -714.680551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.680551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.680551 (E_RNA) where: Base-Base interactions energy: -490.456 where: short stacking energy: -227.841 Base-Backbone interact. energy: -0.332 local terms energy: -223.893033 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -64.891 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -685.635466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.635466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635466 (E_RNA) where: Base-Base interactions energy: -481.772 where: short stacking energy: -196.745 Base-Backbone interact. energy: 3.066 local terms energy: -206.929588 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -56.136 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -668.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.581942 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -212.332 Base-Backbone interact. energy: -1.473 local terms energy: -200.949173 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -599.537419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537419 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -184.149 Base-Backbone interact. energy: 0.321 local terms energy: -198.900702 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -50.878 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -532.962113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962113 (E_RNA) where: Base-Base interactions energy: -344.398 where: short stacking energy: -155.101 Base-Backbone interact. energy: -1.156 local terms energy: -187.408125 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -39.039 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -485.950691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.950691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.950691 (E_RNA) where: Base-Base interactions energy: -324.006 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.380 local terms energy: -161.564705 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.958 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -355.081679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.081679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.081679 (E_RNA) where: Base-Base interactions energy: -223.350 where: short stacking energy: -116.326 Base-Backbone interact. energy: -1.117 local terms energy: -130.614626 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -18.180 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -314.444342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444342 (E_RNA) where: Base-Base interactions energy: -171.863 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.499 local terms energy: -142.081823 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -177.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.460196 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -49.111 Base-Backbone interact. energy: -1.313 local terms energy: -105.275478 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -715.489927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.489927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.489927 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -218.764 Base-Backbone interact. energy: -0.792 local terms energy: -235.427797 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -61.554 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -727.801178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.801178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.801178 (E_RNA) where: Base-Base interactions energy: -487.918 where: short stacking energy: -221.679 Base-Backbone interact. energy: 1.183 local terms energy: -241.066307 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -66.162 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -665.957939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.957939 (E_RNA) where: Base-Base interactions energy: -467.952 where: short stacking energy: -195.719 Base-Backbone interact. energy: -2.967 local terms energy: -195.038953 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -57.442 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -698.581636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.581636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.581636 (E_RNA) where: Base-Base interactions energy: -479.069 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.011 local terms energy: -219.501619 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -37.126 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -562.863198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863198 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.836 local terms energy: -186.037720 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.141 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.792773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792773 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -188.586 Base-Backbone interact. energy: -0.593 local terms energy: -184.005565 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -53.291 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -511.758229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758229 (E_RNA) where: Base-Base interactions energy: -337.547 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.408 local terms energy: -173.802893 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -380.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.490346 (E_RNA) where: Base-Base interactions energy: -224.509 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.142 local terms energy: -155.839144 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -32.253 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -308.270893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.270893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.270893 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -84.165 Base-Backbone interact. energy: -1.628 local terms energy: -130.852024 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -3.012 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -199.819607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.819607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.819607 (E_RNA) where: Base-Base interactions energy: -76.759 where: short stacking energy: -37.583 Base-Backbone interact. energy: -1.527 local terms energy: -121.534056 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -722.492930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.492930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.492930 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -239.255 Base-Backbone interact. energy: -0.959 local terms energy: -230.012169 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -65.405 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -726.980378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.980378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.980378 (E_RNA) where: Base-Base interactions energy: -509.561 where: short stacking energy: -225.386 Base-Backbone interact. energy: 0.596 local terms energy: -218.015691 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -63.456 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -668.052301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.052301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.052301 (E_RNA) where: Base-Base interactions energy: -478.604 where: short stacking energy: -187.673 Base-Backbone interact. energy: -1.461 local terms energy: -187.987415 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -684.946543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.946543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.946543 (E_RNA) where: Base-Base interactions energy: -472.661 where: short stacking energy: -196.000 Base-Backbone interact. energy: -1.769 local terms energy: -210.516238 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -60.993 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.162155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162155 (E_RNA) where: Base-Base interactions energy: -398.696 where: short stacking energy: -164.440 Base-Backbone interact. energy: 0.376 local terms energy: -173.841330 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -564.071386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071386 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.099 local terms energy: -190.795971 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -40.507 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -473.974117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974117 (E_RNA) where: Base-Base interactions energy: -313.065 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.042 local terms energy: -160.951452 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -29.175 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -381.395148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.395148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.395148 (E_RNA) where: Base-Base interactions energy: -225.881 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.625 local terms energy: -154.889857 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -29.126 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -324.615268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.615268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.615268 (E_RNA) where: Base-Base interactions energy: -186.289 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.604 local terms energy: -137.722166 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -17.246 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -183.168848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.168848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.168848 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -38.356 Base-Backbone interact. energy: 1.207 local terms energy: -120.819341 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: 6.904 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: 364 Temperature: 0.900000 Total energy: -727.711282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.711282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.711282 (E_RNA) where: Base-Base interactions energy: -484.016 where: short stacking energy: -234.849 Base-Backbone interact. energy: -0.328 local terms energy: -243.367395 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -717.434145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.434145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.434145 (E_RNA) where: Base-Base interactions energy: -499.206 where: short stacking energy: -218.552 Base-Backbone interact. energy: 1.462 local terms energy: -219.689903 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -62.185 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -702.203755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.203755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.203755 (E_RNA) where: Base-Base interactions energy: -495.725 where: short stacking energy: -203.058 Base-Backbone interact. energy: -1.046 local terms energy: -205.433287 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -54.284 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -669.838240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.838240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.838240 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -188.908 Base-Backbone interact. energy: -0.197 local terms energy: -188.016683 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -596.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524008 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -185.241 Base-Backbone interact. energy: -0.486 local terms energy: -184.632959 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -51.968 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -557.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502880 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.427 local terms energy: -176.847158 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -37.421 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -489.448528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.448528 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.478 local terms energy: -172.746718 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.614 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -363.567399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567399 (E_RNA) where: Base-Base interactions energy: -209.214 where: short stacking energy: -101.842 Base-Backbone interact. energy: 0.330 local terms energy: -154.683521 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -15.225 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: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -297.457306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.457306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.457306 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -81.381 Base-Backbone interact. energy: -1.578 local terms energy: -136.540219 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -6.935 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -183.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.450996 (E_RNA) where: Base-Base interactions energy: -63.329 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.998 local terms energy: -119.124260 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -730.414118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.414118 (E_RNA) where: Base-Base interactions energy: -498.799 where: short stacking energy: -240.282 Base-Backbone interact. energy: 0.257 local terms energy: -231.872081 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -67.978 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -713.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.096279 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -197.410 Base-Backbone interact. energy: 2.485 local terms energy: -224.477103 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -671.540502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.540502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.540502 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.764 local terms energy: -213.649406 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -59.432 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: 365 Temperature: 1.050000 Total energy: -659.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.367144 (E_RNA) where: Base-Base interactions energy: -457.849 where: short stacking energy: -178.850 Base-Backbone interact. energy: 3.685 local terms energy: -205.202857 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.075 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -585.020048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020048 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -173.767 Base-Backbone interact. energy: 1.298 local terms energy: -195.219496 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -496.196724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196724 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.320 local terms energy: -188.841477 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -29.583 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -464.787486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.787486 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.195 local terms energy: -159.183230 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -371.489421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489421 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.961 local terms energy: -151.361743 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -21.802 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -269.070150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070150 (E_RNA) where: Base-Base interactions energy: -155.302 where: short stacking energy: -82.130 Base-Backbone interact. energy: 0.464 local terms energy: -114.232858 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -6.881 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -192.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.808307 (E_RNA) where: Base-Base interactions energy: -72.275 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.370 local terms energy: -120.163037 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -4.671 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -727.802529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.802529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.802529 (E_RNA) where: Base-Base interactions energy: -493.131 where: short stacking energy: -233.881 Base-Backbone interact. energy: -0.400 local terms energy: -234.271297 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -702.934275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.934275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.934275 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -214.986 Base-Backbone interact. energy: -2.948 local terms energy: -215.755518 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -698.415829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.415829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.415829 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -212.603 Base-Backbone interact. energy: 0.131 local terms energy: -219.582989 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -63.258 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -662.177365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.177365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.177365 (E_RNA) where: Base-Base interactions energy: -469.839 where: short stacking energy: -200.202 Base-Backbone interact. energy: 0.142 local terms energy: -192.480699 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -54.481 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -599.558103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558103 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -195.173 Base-Backbone interact. energy: -0.560 local terms energy: -201.169295 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.963276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963276 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -160.159 Base-Backbone interact. energy: 0.669 local terms energy: -184.154079 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.941 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: 366 Temperature: 1.200000 Total energy: -484.432825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.432825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.432825 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -146.188 Base-Backbone interact. energy: 0.604 local terms energy: -171.205726 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -40.424 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -340.977197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.977197 (E_RNA) where: Base-Base interactions energy: -197.256 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.841 local terms energy: -142.880346 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -274.951121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.951121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951121 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -81.716 Base-Backbone interact. energy: -0.882 local terms energy: -125.455410 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -6.135 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -171.499906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.499906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.499906 (E_RNA) where: Base-Base interactions energy: -86.016 where: short stacking energy: -65.785 Base-Backbone interact. energy: 1.919 local terms energy: -87.402203 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.426 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -720.679136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.679136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.679136 (E_RNA) where: Base-Base interactions energy: -497.967 where: short stacking energy: -237.557 Base-Backbone interact. energy: -0.065 local terms energy: -222.647141 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -66.134 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -705.182368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.182368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.182368 (E_RNA) where: Base-Base interactions energy: -476.334 where: short stacking energy: -222.091 Base-Backbone interact. energy: -1.048 local terms energy: -227.800270 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -693.628546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.628546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.628546 (E_RNA) where: Base-Base interactions energy: -477.860 where: short stacking energy: -213.703 Base-Backbone interact. energy: -0.048 local terms energy: -215.720623 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -61.548 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -646.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.551874 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -198.974 Base-Backbone interact. energy: -0.444 local terms energy: -196.352354 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -596.503712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503712 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -202.897 Base-Backbone interact. energy: -0.582 local terms energy: -200.994799 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -540.556180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556180 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.463 local terms energy: -174.327127 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -39.180 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -483.869601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.869601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.869601 (E_RNA) where: Base-Base interactions energy: -305.658 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.598 local terms energy: -177.614072 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -33.243 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -312.010008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.010008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.010008 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -97.063 Base-Backbone interact. energy: 3.568 local terms energy: -129.808624 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -18.027 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -293.318150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.318150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.318150 (E_RNA) where: Base-Base interactions energy: -160.843 where: short stacking energy: -82.725 Base-Backbone interact. energy: 1.880 local terms energy: -134.354907 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -14.290 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -175.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.420255 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -50.850 Base-Backbone interact. energy: 0.414 local terms energy: -122.363809 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -1.917 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -719.329627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.329627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.329627 (E_RNA) where: Base-Base interactions energy: -492.773 where: short stacking energy: -217.112 Base-Backbone interact. energy: -1.219 local terms energy: -225.337477 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -60.993 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -720.635885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.635885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.635885 (E_RNA) where: Base-Base interactions energy: -486.137 where: short stacking energy: -222.618 Base-Backbone interact. energy: -0.786 local terms energy: -233.712698 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -68.165 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -689.385792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.385792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.385792 (E_RNA) where: Base-Base interactions energy: -474.127 where: short stacking energy: -207.397 Base-Backbone interact. energy: -0.252 local terms energy: -215.006704 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -62.050 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -647.516891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.516891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.516891 (E_RNA) where: Base-Base interactions energy: -460.174 where: short stacking energy: -191.501 Base-Backbone interact. energy: 1.812 local terms energy: -189.155160 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -50.009 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -565.003392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003392 (E_RNA) where: Base-Base interactions energy: -379.771 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.735 local terms energy: -184.497316 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -554.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537846 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -166.179 Base-Backbone interact. energy: -1.260 local terms energy: -175.089025 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.910 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -489.715675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.715675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715675 (E_RNA) where: Base-Base interactions energy: -320.512 where: short stacking energy: -148.285 Base-Backbone interact. energy: 0.713 local terms energy: -169.915924 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -33.572 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -319.351154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.351154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.351154 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -112.664 Base-Backbone interact. energy: 1.189 local terms energy: -140.699948 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -17.327 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -270.560646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560646 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -74.479 Base-Backbone interact. energy: -1.104 local terms energy: -132.937300 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -12.230 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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -188.631315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.631315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.631315 (E_RNA) where: Base-Base interactions energy: -71.195 where: short stacking energy: -63.063 Base-Backbone interact. energy: 0.300 local terms energy: -117.736938 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -726.606663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.606663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.606663 (E_RNA) where: Base-Base interactions energy: -506.164 where: short stacking energy: -223.707 Base-Backbone interact. energy: 0.166 local terms energy: -220.609219 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -66.677 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -715.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.642946 (E_RNA) where: Base-Base interactions energy: -490.188 where: short stacking energy: -240.184 Base-Backbone interact. energy: -0.033 local terms energy: -225.422146 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -693.510086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.510086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.510086 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -201.406 Base-Backbone interact. energy: -0.830 local terms energy: -207.676342 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -56.038 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -638.927925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.927925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.927925 (E_RNA) where: Base-Base interactions energy: -447.777 where: short stacking energy: -193.374 Base-Backbone interact. energy: -0.615 local terms energy: -190.535219 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -544.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926323 (E_RNA) where: Base-Base interactions energy: -352.449 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.183 local terms energy: -192.294223 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -37.990 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -532.797218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797218 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.426 local terms energy: -173.733987 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -42.027 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -487.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217235 (E_RNA) where: Base-Base interactions energy: -321.907 where: short stacking energy: -143.849 Base-Backbone interact. energy: -2.330 local terms energy: -162.979435 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -29.829 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: 369 Temperature: 1.250000 Total energy: -294.610915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.610915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.610915 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -91.928 Base-Backbone interact. energy: -1.381 local terms energy: -134.723109 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -23.565 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -297.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.146197 (E_RNA) where: Base-Base interactions energy: -160.870 where: short stacking energy: -77.245 Base-Backbone interact. energy: 0.073 local terms energy: -136.349347 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -8.939 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -197.027378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027378 (E_RNA) where: Base-Base interactions energy: -76.088 where: short stacking energy: -68.903 Base-Backbone interact. energy: -1.445 local terms energy: -119.494476 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -23.551 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -741.601267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.601267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.601267 (E_RNA) where: Base-Base interactions energy: -522.397 where: short stacking energy: -224.170 Base-Backbone interact. energy: -0.734 local terms energy: -218.470790 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -67.162 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -724.512326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.512326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.512326 (E_RNA) where: Base-Base interactions energy: -488.753 where: short stacking energy: -235.049 Base-Backbone interact. energy: -0.939 local terms energy: -234.820626 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -67.102 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -684.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.563749 (E_RNA) where: Base-Base interactions energy: -473.915 where: short stacking energy: -197.911 Base-Backbone interact. energy: -0.303 local terms energy: -210.345706 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -55.120 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -644.010398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.010398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.010398 (E_RNA) where: Base-Base interactions energy: -459.647 where: short stacking energy: -192.198 Base-Backbone interact. energy: 2.244 local terms energy: -186.607780 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -537.489781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489781 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.229 local terms energy: -180.824823 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -46.000 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -565.904300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904300 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.662 local terms energy: -194.804536 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -54.501 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -474.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258428 (E_RNA) where: Base-Base interactions energy: -308.828 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.742 local terms energy: -164.688251 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -316.145662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145662 (E_RNA) where: Base-Base interactions energy: -161.091 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.093 local terms energy: -154.962139 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -22.767 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -314.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575598 (E_RNA) where: Base-Base interactions energy: -178.710 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.963 local terms energy: -134.902394 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.195 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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -201.384395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.384395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.384395 (E_RNA) where: Base-Base interactions energy: -87.131 where: short stacking energy: -46.512 Base-Backbone interact. energy: -1.706 local terms energy: -112.547327 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -8.136 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -731.291885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.291885 (E_RNA) where: Base-Base interactions energy: -510.065 where: short stacking energy: -223.427 Base-Backbone interact. energy: -1.345 local terms energy: -219.881330 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -708.324206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.324206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.324206 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -199.456 Base-Backbone interact. energy: -0.207 local terms energy: -209.948918 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -59.132 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: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -693.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.372792 (E_RNA) where: Base-Base interactions energy: -472.111 where: short stacking energy: -223.304 Base-Backbone interact. energy: -0.256 local terms energy: -221.006136 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -64.065 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: 371 Temperature: 1.050000 Total energy: -640.333836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.333836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.333836 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -177.292 Base-Backbone interact. energy: -0.077 local terms energy: -200.374886 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -47.513 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -532.864857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864857 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.440 local terms energy: -185.150723 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -40.550 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -549.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749400 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.839 local terms energy: -184.860831 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -42.388 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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -487.677902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677902 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -149.816 Base-Backbone interact. energy: -1.079 local terms energy: -188.030605 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -38.770 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -314.135377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135377 (E_RNA) where: Base-Base interactions energy: -179.905 where: short stacking energy: -74.422 Base-Backbone interact. energy: -1.956 local terms energy: -132.275002 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -0.183 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -285.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.097609 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -72.298 Base-Backbone interact. energy: -1.104 local terms energy: -121.141388 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.388 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -218.588292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588292 (E_RNA) where: Base-Base interactions energy: -99.518 where: short stacking energy: -59.256 Base-Backbone interact. energy: -0.564 local terms energy: -118.506831 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -728.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.731553 (E_RNA) where: Base-Base interactions energy: -507.569 where: short stacking energy: -234.516 Base-Backbone interact. energy: -2.696 local terms energy: -218.466786 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -71.450 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -697.624667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.624667 (E_RNA) where: Base-Base interactions energy: -490.544 where: short stacking energy: -204.849 Base-Backbone interact. energy: -2.271 local terms energy: -204.810045 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -55.189 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -694.335849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.335849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.335849 (E_RNA) where: Base-Base interactions energy: -478.803 where: short stacking energy: -225.402 Base-Backbone interact. energy: -0.012 local terms energy: -215.520583 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -60.072 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -633.318132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.318132 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -184.688 Base-Backbone interact. energy: -0.960 local terms energy: -192.700885 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -50.117 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.161819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161819 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -177.710 Base-Backbone interact. energy: -2.242 local terms energy: -200.804878 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -53.920 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -499.363297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.363297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363297 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.198 local terms energy: -152.916310 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -21.840 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -475.643759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643759 (E_RNA) where: Base-Base interactions energy: -309.382 where: short stacking energy: -139.601 Base-Backbone interact. energy: 1.196 local terms energy: -167.458411 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -41.367 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -306.954425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.954425 (E_RNA) where: Base-Base interactions energy: -178.537 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.886 local terms energy: -127.530924 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -20.686 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -283.677899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.677899 (E_RNA) where: Base-Base interactions energy: -155.949 where: short stacking energy: -78.761 Base-Backbone interact. energy: 6.389 local terms energy: -134.118063 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -4.822 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -219.066659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.066659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.066659 (E_RNA) where: Base-Base interactions energy: -90.284 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.193 local terms energy: -128.589691 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 1.543 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -739.731650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.731650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.731650 (E_RNA) where: Base-Base interactions energy: -509.928 where: short stacking energy: -229.528 Base-Backbone interact. energy: 0.287 local terms energy: -230.090881 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -68.147 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: 373 Temperature: 0.950000 Total energy: -703.968035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.968035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.968035 (E_RNA) where: Base-Base interactions energy: -492.010 where: short stacking energy: -200.825 Base-Backbone interact. energy: -0.372 local terms energy: -211.586361 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -54.189 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -701.477484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.477484 (E_RNA) where: Base-Base interactions energy: -479.715 where: short stacking energy: -225.412 Base-Backbone interact. energy: -0.463 local terms energy: -221.299562 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -69.502 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -677.906608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.906608 (E_RNA) where: Base-Base interactions energy: -475.123 where: short stacking energy: -202.328 Base-Backbone interact. energy: -0.875 local terms energy: -201.908296 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -587.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162231 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.017 local terms energy: -201.249766 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -48.926 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -507.033392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.033392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.033392 (E_RNA) where: Base-Base interactions energy: -334.231 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.351 local terms energy: -172.451318 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -472.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600021 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -131.825 Base-Backbone interact. energy: 0.875 local terms energy: -183.005126 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -29.851 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -325.062955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062955 (E_RNA) where: Base-Base interactions energy: -187.926 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.396 local terms energy: -136.741152 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -15.259 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -261.411003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.411003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.411003 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -84.578 Base-Backbone interact. energy: -0.512 local terms energy: -120.735508 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -11.004 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -180.528359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.528359 (E_RNA) where: Base-Base interactions energy: -48.112 where: short stacking energy: -38.959 Base-Backbone interact. energy: -0.464 local terms energy: -131.953222 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -743.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.311321 (E_RNA) where: Base-Base interactions energy: -521.276 where: short stacking energy: -232.685 Base-Backbone interact. energy: -0.627 local terms energy: -221.408652 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -68.980 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: 374 Temperature: 0.950000 Total energy: -712.320606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.320606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.320606 (E_RNA) where: Base-Base interactions energy: -502.180 where: short stacking energy: -208.978 Base-Backbone interact. energy: -0.179 local terms energy: -209.961896 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.323 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -713.975123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.975123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.975123 (E_RNA) where: Base-Base interactions energy: -484.017 where: short stacking energy: -218.470 Base-Backbone interact. energy: 0.138 local terms energy: -230.096169 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -69.675 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -662.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.903017 (E_RNA) where: Base-Base interactions energy: -478.477 where: short stacking energy: -206.148 Base-Backbone interact. energy: -1.320 local terms energy: -183.106097 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524032 (E_RNA) where: Base-Base interactions energy: -344.418 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.550 local terms energy: -180.556171 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -33.504 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -562.339546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339546 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.188 local terms energy: -203.186949 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -51.902 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -453.894938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.894938 (E_RNA) where: Base-Base interactions energy: -282.303 where: short stacking energy: -125.709 Base-Backbone interact. energy: -1.277 local terms energy: -170.315563 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -25.795 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -319.957804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.957804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.957804 (E_RNA) where: Base-Base interactions energy: -166.709 where: short stacking energy: -97.490 Base-Backbone interact. energy: -1.316 local terms energy: -151.931995 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -22.999 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -277.678649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.678649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.678649 (E_RNA) where: Base-Base interactions energy: -144.969 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.784 local terms energy: -131.925948 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -192.313895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.313895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.313895 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -62.090 Base-Backbone interact. energy: 1.068 local terms energy: -110.725579 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -734.775189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.775189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.775189 (E_RNA) where: Base-Base interactions energy: -503.827 where: short stacking energy: -226.176 Base-Backbone interact. energy: -0.943 local terms energy: -230.005071 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -67.322 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -704.837020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.837020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.837020 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -233.815 Base-Backbone interact. energy: -0.105 local terms energy: -213.623328 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -65.807 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -701.511161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.511161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.511161 (E_RNA) where: Base-Base interactions energy: -490.897 where: short stacking energy: -203.293 Base-Backbone interact. energy: 0.727 local terms energy: -211.341921 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -57.353 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -656.692592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.692592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.692592 (E_RNA) where: Base-Base interactions energy: -461.258 where: short stacking energy: -191.602 Base-Backbone interact. energy: -0.764 local terms energy: -194.670979 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -530.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.550002 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -154.120 Base-Backbone interact. energy: 1.462 local terms energy: -168.388736 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -37.402 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -512.027975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.027975 (E_RNA) where: Base-Base interactions energy: -332.601 where: short stacking energy: -139.102 Base-Backbone interact. energy: 1.940 local terms energy: -181.366831 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -36.498 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -454.155907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155907 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.221 local terms energy: -173.859866 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -28.755 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -307.647725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647725 (E_RNA) where: Base-Base interactions energy: -158.683 where: short stacking energy: -85.410 Base-Backbone interact. energy: -1.496 local terms energy: -147.469135 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -13.440 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -241.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.967357 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -72.062 Base-Backbone interact. energy: -1.321 local terms energy: -121.807618 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.439 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -195.960873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.960873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.960873 (E_RNA) where: Base-Base interactions energy: -83.410 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.361 local terms energy: -112.190507 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: 5.110 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -731.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.956674 (E_RNA) where: Base-Base interactions energy: -507.870 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.481 local terms energy: -223.606036 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -714.970468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.970468 (E_RNA) where: Base-Base interactions energy: -484.186 where: short stacking energy: -225.349 Base-Backbone interact. energy: -0.493 local terms energy: -230.290628 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -67.415 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -714.147886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.147886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.147886 (E_RNA) where: Base-Base interactions energy: -492.705 where: short stacking energy: -207.225 Base-Backbone interact. energy: -1.481 local terms energy: -219.961565 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -60.495 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -660.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.747573 (E_RNA) where: Base-Base interactions energy: -454.381 where: short stacking energy: -193.656 Base-Backbone interact. energy: 3.690 local terms energy: -210.055849 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -53.542 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -557.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804743 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -179.395 Base-Backbone interact. energy: -0.783 local terms energy: -183.072003 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -52.935 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -525.311829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.311829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311829 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -158.605 Base-Backbone interact. energy: 1.513 local terms energy: -168.454071 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -454.455025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.455025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455025 (E_RNA) where: Base-Base interactions energy: -295.766 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.456 local terms energy: -158.233188 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -33.871 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -354.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.303327 (E_RNA) where: Base-Base interactions energy: -203.815 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.083 local terms energy: -150.405583 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -18.356 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -196.366821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.366821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.366821 (E_RNA) where: Base-Base interactions energy: -64.339 where: short stacking energy: -54.110 Base-Backbone interact. energy: 2.751 local terms energy: -134.779438 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.655 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -181.246722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.246722 (E_RNA) where: Base-Base interactions energy: -57.998 where: short stacking energy: -49.369 Base-Backbone interact. energy: -0.690 local terms energy: -122.558919 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.599 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -735.562081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.562081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.562081 (E_RNA) where: Base-Base interactions energy: -518.962 where: short stacking energy: -235.908 Base-Backbone interact. energy: 1.777 local terms energy: -218.377659 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -69.256 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -734.827068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.827068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.827068 (E_RNA) where: Base-Base interactions energy: -496.224 where: short stacking energy: -241.363 Base-Backbone interact. energy: 1.705 local terms energy: -240.307970 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -684.405979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.405979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.405979 (E_RNA) where: Base-Base interactions energy: -456.842 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.307 local terms energy: -227.257279 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -652.986764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.986764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.986764 (E_RNA) where: Base-Base interactions energy: -472.009 where: short stacking energy: -198.545 Base-Backbone interact. energy: -0.961 local terms energy: -180.016822 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.085 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -566.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105303 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -167.961 Base-Backbone interact. energy: 0.300 local terms energy: -184.625126 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.231 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -512.008575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008575 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.657 local terms energy: -175.865074 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.029 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -432.855872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.855872 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -134.821 Base-Backbone interact. energy: 5.506 local terms energy: -171.611683 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -357.379209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.379209 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -108.343 Base-Backbone interact. energy: 1.853 local terms energy: -151.204563 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -17.702 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -180.840845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.840845 (E_RNA) where: Base-Base interactions energy: -55.770 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.178 local terms energy: -124.893356 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: 11.057 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -185.414334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.414334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.414334 (E_RNA) where: Base-Base interactions energy: -71.566 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.994 local terms energy: -112.854547 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -740.365242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.365242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.365242 (E_RNA) where: Base-Base interactions energy: -515.274 where: short stacking energy: -226.072 Base-Backbone interact. energy: 0.563 local terms energy: -225.654402 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -67.329 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -717.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.179299 (E_RNA) where: Base-Base interactions energy: -489.230 where: short stacking energy: -219.512 Base-Backbone interact. energy: -0.262 local terms energy: -227.687914 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -69.118 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -690.345074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.345074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.345074 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -196.546 Base-Backbone interact. energy: -2.133 local terms energy: -200.683572 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -684.053328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.053328 (E_RNA) where: Base-Base interactions energy: -477.822 where: short stacking energy: -213.438 Base-Backbone interact. energy: -0.215 local terms energy: -206.017286 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.061256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.061256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061256 (E_RNA) where: Base-Base interactions energy: -402.817 where: short stacking energy: -173.326 Base-Backbone interact. energy: 2.264 local terms energy: -185.508741 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -53.372 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -514.742935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.742935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742935 (E_RNA) where: Base-Base interactions energy: -342.935 where: short stacking energy: -162.741 Base-Backbone interact. energy: 2.500 local terms energy: -174.307446 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.592 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -420.650077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.650077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.650077 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.355 local terms energy: -162.409025 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -24.903 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: 378 Temperature: 1.250000 Total energy: -363.806613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806613 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -107.906 Base-Backbone interact. energy: 0.306 local terms energy: -135.414552 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -19.290 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -185.726853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.726853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.726853 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -56.426 Base-Backbone interact. energy: -0.401 local terms energy: -119.225004 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 4.816 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -187.356737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.356737 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.665 local terms energy: -116.005113 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -6.606 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -729.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.879052 (E_RNA) where: Base-Base interactions energy: -511.545 where: short stacking energy: -221.514 Base-Backbone interact. energy: -0.361 local terms energy: -217.973374 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -70.702 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -689.411314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.411314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.411314 (E_RNA) where: Base-Base interactions energy: -485.559 where: short stacking energy: -200.219 Base-Backbone interact. energy: -0.649 local terms energy: -203.203940 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -51.425 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -696.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.498818 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -230.622 Base-Backbone interact. energy: -0.422 local terms energy: -217.527652 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -26.767 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -661.496296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.496296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.496296 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -210.031 Base-Backbone interact. energy: -0.020 local terms energy: -206.561201 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -56.939 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -595.334837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334837 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -177.706 Base-Backbone interact. energy: 1.140 local terms energy: -178.589844 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -40.947 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -519.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135823 (E_RNA) where: Base-Base interactions energy: -341.644 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.312 local terms energy: -177.179789 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -47.246 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -443.658568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.658568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.658568 (E_RNA) where: Base-Base interactions energy: -282.309 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.187 local terms energy: -161.536232 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -28.964 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -382.972846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.972846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972846 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -120.391 Base-Backbone interact. energy: -1.234 local terms energy: -150.523563 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -19.879 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -185.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.039624 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.998 local terms energy: -111.676214 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -5.277 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -185.768776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.768776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.768776 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.420 local terms energy: -126.566139 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -734.366030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.366030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.366030 (E_RNA) where: Base-Base interactions energy: -513.147 where: short stacking energy: -223.231 Base-Backbone interact. energy: 0.581 local terms energy: -221.799928 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -700.696618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.696618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.696618 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.228 local terms energy: -201.882390 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -53.065 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: 380 Temperature: 1.000000 Total energy: -683.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.182938 (E_RNA) where: Base-Base interactions energy: -463.930 where: short stacking energy: -214.547 Base-Backbone interact. energy: -0.083 local terms energy: -219.169863 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -66.001 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -692.201518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.201518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.201518 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -224.531 Base-Backbone interact. energy: -0.874 local terms energy: -203.768094 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -63.896 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -615.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.526904 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -183.473 Base-Backbone interact. energy: 0.072 local terms energy: -199.774945 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -538.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666068 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -177.927 Base-Backbone interact. energy: 2.621 local terms energy: -197.992725 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -57.050 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: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -437.008032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.008032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.008032 (E_RNA) where: Base-Base interactions energy: -270.134 where: short stacking energy: -117.813 Base-Backbone interact. energy: 0.070 local terms energy: -166.944784 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -29.535 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -385.206783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.206783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.206783 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.508 local terms energy: -146.607404 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -21.991 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -185.414190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.414190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.414190 (E_RNA) where: Base-Base interactions energy: -75.045 where: short stacking energy: -48.920 Base-Backbone interact. energy: 0.956 local terms energy: -111.326099 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.531 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -188.544407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.544407 (E_RNA) where: Base-Base interactions energy: -69.875 where: short stacking energy: -46.478 Base-Backbone interact. energy: 0.216 local terms energy: -118.885102 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -721.814263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.814263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.814263 (E_RNA) where: Base-Base interactions energy: -494.750 where: short stacking energy: -218.430 Base-Backbone interact. energy: -0.286 local terms energy: -226.778251 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -65.012 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -695.487164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.487164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.487164 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -200.615 Base-Backbone interact. energy: 0.640 local terms energy: -206.564457 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -31.398 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -658.108459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.108459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.108459 (E_RNA) where: Base-Base interactions energy: -452.628 where: short stacking energy: -205.797 Base-Backbone interact. energy: -0.177 local terms energy: -205.302572 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -688.377827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.377827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.377827 (E_RNA) where: Base-Base interactions energy: -463.957 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.853 local terms energy: -223.566961 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -65.117 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -607.891838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.891838 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.831 local terms energy: -184.803446 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -45.565 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -541.033048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033048 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -156.819 Base-Backbone interact. energy: 0.522 local terms energy: -180.911168 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -21.415 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: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -433.101202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.101202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.101202 (E_RNA) where: Base-Base interactions energy: -270.509 where: short stacking energy: -140.672 Base-Backbone interact. energy: 0.629 local terms energy: -163.221883 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -33.578 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: 381 Temperature: 1.250000 Total energy: -375.521284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.521284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521284 (E_RNA) where: Base-Base interactions energy: -225.404 where: short stacking energy: -112.928 Base-Backbone interact. energy: -2.894 local terms energy: -147.222949 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -24.997 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -244.514587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.514587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.514587 (E_RNA) where: Base-Base interactions energy: -101.915 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.329 local terms energy: -142.271149 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -14.223 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -195.579593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.579593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.579593 (E_RNA) where: Base-Base interactions energy: -78.231 where: short stacking energy: -74.294 Base-Backbone interact. energy: 0.683 local terms energy: -118.031656 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -1.649 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -727.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.902472 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -228.183 Base-Backbone interact. energy: -0.881 local terms energy: -225.490734 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -68.862 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -698.876555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.876555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.876555 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -206.648 Base-Backbone interact. energy: -1.226 local terms energy: -217.239990 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -61.241 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -677.738402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.738402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.738402 (E_RNA) where: Base-Base interactions energy: -472.119 where: short stacking energy: -214.730 Base-Backbone interact. energy: -0.126 local terms energy: -205.493984 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -61.523 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -642.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238374 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -204.640 Base-Backbone interact. energy: -0.589 local terms energy: -208.154660 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -600.936796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936796 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -196.679 Base-Backbone interact. energy: 0.142 local terms energy: -183.554670 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -526.330324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330324 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.962 local terms energy: -185.095623 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -40.389 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -421.338734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.338734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.338734 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.777 local terms energy: -160.320073 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -24.106 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -372.340388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.340388 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -104.588 Base-Backbone interact. energy: -1.237 local terms energy: -167.547226 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -29.832 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -265.569113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.569113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.569113 (E_RNA) where: Base-Base interactions energy: -137.292 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.327 local terms energy: -127.949950 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -13.129 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -190.601097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.601097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.601097 (E_RNA) where: Base-Base interactions energy: -87.493 where: short stacking energy: -70.664 Base-Backbone interact. energy: 1.776 local terms energy: -104.883941 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -7.219 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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -739.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.115083 (E_RNA) where: Base-Base interactions energy: -513.111 where: short stacking energy: -229.610 Base-Backbone interact. energy: -1.073 local terms energy: -224.931943 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -68.471 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -689.586150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.586150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.586150 (E_RNA) where: Base-Base interactions energy: -476.659 where: short stacking energy: -195.216 Base-Backbone interact. energy: 0.612 local terms energy: -213.539647 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -55.068 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -677.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.983709 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -223.973 Base-Backbone interact. energy: 0.942 local terms energy: -210.815562 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -58.664 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -616.088753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088753 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -190.721 Base-Backbone interact. energy: -0.206 local terms energy: -212.100860 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -51.221 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: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -589.277426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.277426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277426 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -193.218 Base-Backbone interact. energy: 0.067 local terms energy: -190.601810 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -52.852 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: 383 Temperature: 1.150000 Total energy: -507.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.858420 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -150.283 Base-Backbone interact. energy: 1.125 local terms energy: -164.908303 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -34.727 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -439.963755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.963755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.963755 (E_RNA) where: Base-Base interactions energy: -282.144 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.016 local terms energy: -157.803307 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -344.480630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.480630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.480630 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.456 local terms energy: -152.548567 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -13.301 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -252.563143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.563143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.563143 (E_RNA) where: Base-Base interactions energy: -136.523 where: short stacking energy: -63.494 Base-Backbone interact. energy: -0.622 local terms energy: -115.418477 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -21.302 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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -182.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.176655 (E_RNA) where: Base-Base interactions energy: -63.060 where: short stacking energy: -59.033 Base-Backbone interact. energy: 0.049 local terms energy: -119.165724 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -0.333 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -726.513500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.513500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.513500 (E_RNA) where: Base-Base interactions energy: -504.690 where: short stacking energy: -215.140 Base-Backbone interact. energy: -0.371 local terms energy: -221.451981 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -66.642 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -709.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.642758 (E_RNA) where: Base-Base interactions energy: -497.343 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.641 local terms energy: -211.659248 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -60.672 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -706.880173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.880173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.880173 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -235.128 Base-Backbone interact. energy: -0.197 local terms energy: -205.069702 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -63.804 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -630.050475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.050475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.050475 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -194.565 Base-Backbone interact. energy: -0.207 local terms energy: -212.534498 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -63.069 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.251639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251639 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -179.088 Base-Backbone interact. energy: -1.007 local terms energy: -200.211233 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -48.379 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -528.545482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.545482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545482 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -172.185 Base-Backbone interact. energy: 0.749 local terms energy: -172.453670 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -40.603 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: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -436.499894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.499894 (E_RNA) where: Base-Base interactions energy: -284.757 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.494 local terms energy: -151.248999 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -339.483323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.483323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.483323 (E_RNA) where: Base-Base interactions energy: -189.542 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.261 local terms energy: -149.680375 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -18.474 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -213.601967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.601967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.601967 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -50.518 Base-Backbone interact. energy: -1.080 local terms energy: -120.349234 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -4.932 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -203.208559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.208559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.208559 (E_RNA) where: Base-Base interactions energy: -88.413 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.718 local terms energy: -114.077901 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -1.152 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -718.747709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.747709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.747709 (E_RNA) where: Base-Base interactions energy: -491.940 where: short stacking energy: -220.981 Base-Backbone interact. energy: -0.288 local terms energy: -226.519153 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -68.390 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -714.883659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.883659 (E_RNA) where: Base-Base interactions energy: -490.540 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.735 local terms energy: -223.607931 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -67.831 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -701.147084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.147084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.147084 (E_RNA) where: Base-Base interactions energy: -490.535 where: short stacking energy: -204.775 Base-Backbone interact. energy: 0.766 local terms energy: -211.378326 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -616.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.847077 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -184.140 Base-Backbone interact. energy: -0.060 local terms energy: -214.909552 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -592.286684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286684 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -179.928 Base-Backbone interact. energy: -0.326 local terms energy: -202.405546 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -52.438 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -548.112770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.112770 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.112 local terms energy: -194.314865 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -31.484 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -434.543370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543370 (E_RNA) where: Base-Base interactions energy: -272.574 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.443 local terms energy: -161.525943 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -23.239 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -349.028104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.028104 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.771 local terms energy: -144.207770 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -14.796 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -199.612319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.612319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.612319 (E_RNA) where: Base-Base interactions energy: -90.300 where: short stacking energy: -56.577 Base-Backbone interact. energy: 0.611 local terms energy: -109.923184 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: 4.454 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: 385 Temperature: 1.350000 Total energy: -206.312699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.312699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.312699 (E_RNA) where: Base-Base interactions energy: -94.822 where: short stacking energy: -68.157 Base-Backbone interact. energy: 0.820 local terms energy: -112.311156 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -7.734 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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -727.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.975974 (E_RNA) where: Base-Base interactions energy: -506.210 where: short stacking energy: -230.546 Base-Backbone interact. energy: -0.300 local terms energy: -221.466220 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -67.846 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -710.210566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.210566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.210566 (E_RNA) where: Base-Base interactions energy: -479.633 where: short stacking energy: -225.284 Base-Backbone interact. energy: -2.041 local terms energy: -228.536184 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -63.677 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -681.601266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.601266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.601266 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -199.322 Base-Backbone interact. energy: -1.228 local terms energy: -191.792475 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -56.795 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: 386 Temperature: 1.050000 Total energy: -616.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.711808 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -210.072 Base-Backbone interact. energy: -0.635 local terms energy: -203.609859 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.066413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066413 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -186.495 Base-Backbone interact. energy: 0.222 local terms energy: -188.691614 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -546.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371348 (E_RNA) where: Base-Base interactions energy: -359.676 where: short stacking energy: -161.311 Base-Backbone interact. energy: 0.992 local terms energy: -187.687837 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -44.291 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -467.121132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121132 (E_RNA) where: Base-Base interactions energy: -297.551 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.745 local terms energy: -168.825487 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -31.973 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -369.414441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.414441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.414441 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -108.245 Base-Backbone interact. energy: -1.279 local terms energy: -155.486549 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -22.997 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: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -197.533293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.533293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.533293 (E_RNA) where: Base-Base interactions energy: -74.337 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.282 local terms energy: -122.913788 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -15.326 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -201.359118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359118 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -41.574 Base-Backbone interact. energy: -1.523 local terms energy: -113.168268 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: 10.844 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -721.838156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.838156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.838156 (E_RNA) where: Base-Base interactions energy: -486.695 where: short stacking energy: -222.504 Base-Backbone interact. energy: 0.047 local terms energy: -235.189814 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -30.809 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -711.476292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.476292 (E_RNA) where: Base-Base interactions energy: -493.623 where: short stacking energy: -238.597 Base-Backbone interact. energy: -0.448 local terms energy: -217.404706 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -660.111991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.111991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.111991 (E_RNA) where: Base-Base interactions energy: -464.760 where: short stacking energy: -193.957 Base-Backbone interact. energy: 0.615 local terms energy: -195.966585 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -624.326732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.326732 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -187.578 Base-Backbone interact. energy: 0.166 local terms energy: -204.782487 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -620.161233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.161233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.161233 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -183.386 Base-Backbone interact. energy: -0.054 local terms energy: -221.030711 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -542.883024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883024 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.158 local terms energy: -184.049391 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -462.934435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934435 (E_RNA) where: Base-Base interactions energy: -306.101 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.036 local terms energy: -156.796744 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -34.215 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -342.082787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.082787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082787 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.373 local terms energy: -143.100713 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -10.172 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -185.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.557129 (E_RNA) where: Base-Base interactions energy: -64.854 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.016 local terms energy: -120.687080 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -3.961 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -184.793544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.793544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.793544 (E_RNA) where: Base-Base interactions energy: -84.654 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.086 local terms energy: -100.053029 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: 0.523 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -725.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424659 (E_RNA) where: Base-Base interactions energy: -498.869 where: short stacking energy: -239.030 Base-Backbone interact. energy: -0.196 local terms energy: -226.359089 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -717.125033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125033 (E_RNA) where: Base-Base interactions energy: -496.074 where: short stacking energy: -211.882 Base-Backbone interact. energy: -1.099 local terms energy: -219.952229 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -65.709 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -652.670548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.670548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.670548 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -198.456 Base-Backbone interact. energy: 0.883 local terms energy: -209.826933 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -55.668 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -632.153459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.153459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.153459 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -204.958 Base-Backbone interact. energy: -0.617 local terms energy: -218.643595 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -598.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458005 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -181.983 Base-Backbone interact. energy: 0.165 local terms energy: -199.217924 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -54.462 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -543.670635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670635 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.550 local terms energy: -179.261952 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -41.687 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -471.375590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.375590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375590 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -135.762 Base-Backbone interact. energy: -2.065 local terms energy: -169.156351 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -24.102 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -332.541908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.541908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.541908 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -107.872 Base-Backbone interact. energy: 1.707 local terms energy: -148.498572 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -19.759 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -206.429673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.429673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.429673 (E_RNA) where: Base-Base interactions energy: -87.827 where: short stacking energy: -76.701 Base-Backbone interact. energy: -1.328 local terms energy: -117.274660 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -10.664 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -194.338972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.338972 (E_RNA) where: Base-Base interactions energy: -73.586 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.307 local terms energy: -120.445896 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -748.478767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.478767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478767 (E_RNA) where: Base-Base interactions energy: -502.657 where: short stacking energy: -238.592 Base-Backbone interact. energy: -0.351 local terms energy: -245.470657 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -713.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.998526 (E_RNA) where: Base-Base interactions energy: -485.679 where: short stacking energy: -218.305 Base-Backbone interact. energy: 1.121 local terms energy: -229.440572 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -673.399749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.399749 (E_RNA) where: Base-Base interactions energy: -472.719 where: short stacking energy: -208.434 Base-Backbone interact. energy: -0.479 local terms energy: -200.202476 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -56.517 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -616.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.013841 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -190.664 Base-Backbone interact. energy: -0.260 local terms energy: -210.709487 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -60.319 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -622.077540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.077540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.077540 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -190.589 Base-Backbone interact. energy: -0.375 local terms energy: -203.426207 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -58.996 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -536.545309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.545309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545309 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -171.952 Base-Backbone interact. energy: -1.025 local terms energy: -182.291592 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -39.548 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -434.212023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.212023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.212023 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.042 local terms energy: -167.962187 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -352.240724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240724 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.118 local terms energy: -144.946036 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -23.702 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -210.163838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.163838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.163838 (E_RNA) where: Base-Base interactions energy: -78.282 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.122 local terms energy: -131.759614 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -3.885 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -182.999587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.999587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.999587 (E_RNA) where: Base-Base interactions energy: -78.088 where: short stacking energy: -53.209 Base-Backbone interact. energy: 1.581 local terms energy: -106.492530 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: 6.633 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -727.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.398853 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -228.393 Base-Backbone interact. energy: -1.781 local terms energy: -234.836734 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -701.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.149567 (E_RNA) where: Base-Base interactions energy: -481.301 where: short stacking energy: -212.048 Base-Backbone interact. energy: -2.555 local terms energy: -217.293819 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -64.128 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -675.546321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.546321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.546321 (E_RNA) where: Base-Base interactions energy: -469.441 where: short stacking energy: -187.675 Base-Backbone interact. energy: -0.668 local terms energy: -205.437511 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -51.875 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -624.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.311472 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -190.981 Base-Backbone interact. energy: -0.546 local terms energy: -209.053896 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -51.129 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.777657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777657 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -192.409 Base-Backbone interact. energy: -0.305 local terms energy: -190.483766 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -48.981 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -534.671537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671537 (E_RNA) where: Base-Base interactions energy: -360.535 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.756 local terms energy: -173.380258 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -441.222444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.222444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.222444 (E_RNA) where: Base-Base interactions energy: -280.883 where: short stacking energy: -116.366 Base-Backbone interact. energy: 3.907 local terms energy: -164.246617 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -23.288 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: 390 Temperature: 1.250000 Total energy: -356.325539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.325539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.325539 (E_RNA) where: Base-Base interactions energy: -209.752 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.876 local terms energy: -145.697924 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -16.099 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -200.390115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.390115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.390115 (E_RNA) where: Base-Base interactions energy: -82.776 where: short stacking energy: -47.486 Base-Backbone interact. energy: -0.541 local terms energy: -117.072504 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: 13.771 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -180.830452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.830452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.830452 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -53.362 Base-Backbone interact. energy: -1.325 local terms energy: -106.554070 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: 3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -745.322190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.322190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.322190 (E_RNA) where: Base-Base interactions energy: -502.456 where: short stacking energy: -228.938 Base-Backbone interact. energy: -0.755 local terms energy: -242.110873 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -70.591 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -708.679366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.679366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.679366 (E_RNA) where: Base-Base interactions energy: -490.626 where: short stacking energy: -206.537 Base-Backbone interact. energy: 0.206 local terms energy: -218.259298 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -685.446367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.446367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.446367 (E_RNA) where: Base-Base interactions energy: -489.647 where: short stacking energy: -203.072 Base-Backbone interact. energy: -1.500 local terms energy: -194.298657 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -52.331 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -614.452144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452144 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -198.408 Base-Backbone interact. energy: -0.007 local terms energy: -193.533570 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -52.421 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -611.399923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399923 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -182.832 Base-Backbone interact. energy: -0.058 local terms energy: -204.482565 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962809 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -185.265 Base-Backbone interact. energy: -0.815 local terms energy: -198.926238 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -52.071 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -454.760306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.760306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.760306 (E_RNA) where: Base-Base interactions energy: -288.632 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.377 local terms energy: -165.751684 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -31.448 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -373.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777215 (E_RNA) where: Base-Base interactions energy: -233.264 where: short stacking energy: -122.731 Base-Backbone interact. energy: 0.321 local terms energy: -140.833565 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -21.446 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -187.807255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.807255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.807255 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -49.460 Base-Backbone interact. energy: -1.357 local terms energy: -115.510273 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -169.257325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.257325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.257325 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -66.428 Base-Backbone interact. energy: 2.744 local terms energy: -99.514711 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -19.943 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -718.461755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.461755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.461755 (E_RNA) where: Base-Base interactions energy: -502.978 where: short stacking energy: -211.209 Base-Backbone interact. energy: 4.714 local terms energy: -220.197543 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -65.588 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -715.247582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.247582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.247582 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -233.945 Base-Backbone interact. energy: -0.370 local terms energy: -228.769865 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -68.042 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -685.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850084 (E_RNA) where: Base-Base interactions energy: -465.000 where: short stacking energy: -197.066 Base-Backbone interact. energy: -0.868 local terms energy: -219.981664 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -57.800 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -618.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.727668 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -198.254 Base-Backbone interact. energy: 0.625 local terms energy: -198.360334 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -52.919 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -596.533277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533277 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.460 local terms energy: -209.833657 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -53.437 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -575.622752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622752 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.379 local terms energy: -187.034880 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -47.542 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -436.647439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.647439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.647439 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -123.330 Base-Backbone interact. energy: 3.495 local terms energy: -175.118615 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -350.327410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.327410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.327410 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -118.305 Base-Backbone interact. energy: 1.103 local terms energy: -153.397665 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -193.336252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.336252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.336252 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.545 local terms energy: -114.899181 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: 5.159 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -174.141155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.141155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.141155 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -41.133 Base-Backbone interact. energy: -1.543 local terms energy: -124.013026 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: 3.143 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -730.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.547231 (E_RNA) where: Base-Base interactions energy: -504.638 where: short stacking energy: -221.666 Base-Backbone interact. energy: -1.247 local terms energy: -224.662116 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -65.343 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -705.085737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.085737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.085737 (E_RNA) where: Base-Base interactions energy: -482.859 where: short stacking energy: -230.836 Base-Backbone interact. energy: -0.387 local terms energy: -221.839803 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -64.318 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -687.978835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.978835 (E_RNA) where: Base-Base interactions energy: -474.945 where: short stacking energy: -201.748 Base-Backbone interact. energy: 2.003 local terms energy: -215.036960 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -620.868449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.868449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.868449 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -187.687 Base-Backbone interact. energy: -0.252 local terms energy: -209.841680 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -60.846 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: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -593.561924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561924 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -183.970 Base-Backbone interact. energy: -0.075 local terms energy: -187.681617 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -544.633253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633253 (E_RNA) where: Base-Base interactions energy: -359.761 where: short stacking energy: -183.813 Base-Backbone interact. energy: -0.626 local terms energy: -184.246364 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -51.028 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: 393 Temperature: 1.200000 Total energy: -442.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.773054 (E_RNA) where: Base-Base interactions energy: -273.093 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.918 local terms energy: -168.762663 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -361.738580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.738580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.738580 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.931 local terms energy: -155.340208 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -22.536 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -200.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.634581 (E_RNA) where: Base-Base interactions energy: -80.304 where: short stacking energy: -66.348 Base-Backbone interact. energy: 0.563 local terms energy: -120.893380 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -1.855 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -180.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.156113 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -60.178 Base-Backbone interact. energy: -0.511 local terms energy: -103.689288 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: 12.649 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -745.352355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.352355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.352355 (E_RNA) where: Base-Base interactions energy: -514.275 where: short stacking energy: -226.454 Base-Backbone interact. energy: -0.488 local terms energy: -230.589058 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -721.500721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.500721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.500721 (E_RNA) where: Base-Base interactions energy: -489.836 where: short stacking energy: -229.183 Base-Backbone interact. energy: -1.164 local terms energy: -230.500707 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -672.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.978422 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -199.633 Base-Backbone interact. energy: 0.247 local terms energy: -207.302389 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.483 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -639.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.693390 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -190.814 Base-Backbone interact. energy: -1.319 local terms energy: -206.025391 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.301405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301405 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.937 local terms energy: -185.144813 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -559.505121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505121 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -166.410 Base-Backbone interact. energy: 1.139 local terms energy: -178.203506 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -46.053 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -456.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886584 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -127.656 Base-Backbone interact. energy: -0.477 local terms energy: -165.487191 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -375.394202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394202 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.403 local terms energy: -145.223124 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -19.326 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -188.184767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.184767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.184767 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -56.995 Base-Backbone interact. energy: -1.318 local terms energy: -115.611767 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 1.848 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -194.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.701070 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -65.567 Base-Backbone interact. energy: -1.026 local terms energy: -128.190724 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -10.649 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -737.429809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.429809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.429809 (E_RNA) where: Base-Base interactions energy: -506.913 where: short stacking energy: -218.707 Base-Backbone interact. energy: -0.040 local terms energy: -230.476735 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -64.457 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -709.169537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.169537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.169537 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -230.024 Base-Backbone interact. energy: -0.173 local terms energy: -221.660717 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -63.392 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: 395 Temperature: 1.000000 Total energy: -663.458906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.458906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.458906 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -191.532 Base-Backbone interact. energy: 0.275 local terms energy: -190.945654 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -622.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.668792 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -200.159 Base-Backbone interact. energy: -1.217 local terms energy: -207.709278 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -59.991 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505917 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.485 local terms energy: -191.033293 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -44.695 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -574.411083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411083 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -178.482 Base-Backbone interact. energy: -1.222 local terms energy: -182.322076 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -41.819 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -472.685478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.685478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685478 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -138.796 Base-Backbone interact. energy: 0.237 local terms energy: -158.785106 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -31.510 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -390.970023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970023 (E_RNA) where: Base-Base interactions energy: -219.895 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.973 local terms energy: -170.102147 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -24.504 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -183.976630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.976630 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.995 local terms energy: -117.083577 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -185.113547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.113547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.113547 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -62.559 Base-Backbone interact. energy: 0.723 local terms energy: -116.353852 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: 1.451 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -741.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.845527 (E_RNA) where: Base-Base interactions energy: -499.999 where: short stacking energy: -239.523 Base-Backbone interact. energy: -0.209 local terms energy: -241.637258 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -69.579 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -718.603155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.603155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.603155 (E_RNA) where: Base-Base interactions energy: -496.787 where: short stacking energy: -213.478 Base-Backbone interact. energy: -0.684 local terms energy: -221.132568 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -652.557760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.557760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.557760 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.907 local terms energy: -203.346212 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -47.994 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -630.310538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.310538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310538 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -182.591 Base-Backbone interact. energy: -0.839 local terms energy: -213.895904 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -611.468465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468465 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -193.314 Base-Backbone interact. energy: -1.430 local terms energy: -210.241962 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -60.384 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.197892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197892 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.073 local terms energy: -186.454609 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -460.210889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.210889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.210889 (E_RNA) where: Base-Base interactions energy: -296.207 where: short stacking energy: -118.909 Base-Backbone interact. energy: 0.332 local terms energy: -164.335683 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -34.738 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -367.081321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.081321 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.372 local terms energy: -145.712015 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -21.786 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -226.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.688224 (E_RNA) where: Base-Base interactions energy: -91.308 where: short stacking energy: -85.871 Base-Backbone interact. energy: -1.115 local terms energy: -134.265488 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.856 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -175.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.620602 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.668 local terms energy: -104.937825 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 1.928 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: 397 Temperature: 0.900000 Total energy: -722.862182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.862182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.862182 (E_RNA) where: Base-Base interactions energy: -485.922 where: short stacking energy: -234.920 Base-Backbone interact. energy: -0.871 local terms energy: -236.069423 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -728.411471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.411471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.411471 (E_RNA) where: Base-Base interactions energy: -513.028 where: short stacking energy: -227.182 Base-Backbone interact. energy: -0.765 local terms energy: -214.617992 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -66.786 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: 397 Temperature: 1.000000 Total energy: -660.211209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.211209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.211209 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -192.063 Base-Backbone interact. energy: -1.805 local terms energy: -206.496847 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -55.186 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -606.565201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565201 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -190.561 Base-Backbone interact. energy: -0.374 local terms energy: -200.744438 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -53.693 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -601.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.186285 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -187.353 Base-Backbone interact. energy: -0.134 local terms energy: -203.835373 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -537.292629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292629 (E_RNA) where: Base-Base interactions energy: -358.280 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.594 local terms energy: -178.419050 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -38.158 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -474.585446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.585446 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -145.366 Base-Backbone interact. energy: 0.362 local terms energy: -166.350978 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -38.564 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -388.884770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.884770 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.704 local terms energy: -156.087913 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -14.978 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -194.943025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.943025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.943025 (E_RNA) where: Base-Base interactions energy: -54.182 where: short stacking energy: -50.857 Base-Backbone interact. energy: -0.345 local terms energy: -140.416322 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -13.042 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -180.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592303 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -61.335 Base-Backbone interact. energy: -0.498 local terms energy: -115.166074 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 2.299 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -735.254026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254026 (E_RNA) where: Base-Base interactions energy: -508.087 where: short stacking energy: -225.431 Base-Backbone interact. energy: -1.208 local terms energy: -225.958980 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -30.242 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -714.777483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777483 (E_RNA) where: Base-Base interactions energy: -485.537 where: short stacking energy: -232.688 Base-Backbone interact. energy: -0.105 local terms energy: -229.135300 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -66.245 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -676.046971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.046971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.046971 (E_RNA) where: Base-Base interactions energy: -477.907 where: short stacking energy: -203.027 Base-Backbone interact. energy: 1.203 local terms energy: -199.342251 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -619.960807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.960807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960807 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -200.262 Base-Backbone interact. energy: -1.667 local terms energy: -204.360045 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -60.548 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -613.809645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.809645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.809645 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.452 local terms energy: -197.178104 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -61.824 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -565.719972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719972 (E_RNA) where: Base-Base interactions energy: -370.421 where: short stacking energy: -185.899 Base-Backbone interact. energy: 0.495 local terms energy: -195.794433 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -53.845 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -480.821530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.821530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.821530 (E_RNA) where: Base-Base interactions energy: -310.472 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.963 local terms energy: -169.386853 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -39.076 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -394.737420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.737420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737420 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.231 local terms energy: -161.144575 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -23.748 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -242.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145073 (E_RNA) where: Base-Base interactions energy: -112.992 where: short stacking energy: -61.260 Base-Backbone interact. energy: -1.973 local terms energy: -127.180473 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -22.300 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -184.018297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.018297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.018297 (E_RNA) where: Base-Base interactions energy: -62.444 where: short stacking energy: -57.497 Base-Backbone interact. energy: 1.309 local terms energy: -122.883506 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -2.191 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -727.240141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.240141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.240141 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -215.352 Base-Backbone interact. energy: -1.648 local terms energy: -228.496973 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -715.807455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.807455 (E_RNA) where: Base-Base interactions energy: -494.369 where: short stacking energy: -234.010 Base-Backbone interact. energy: -1.180 local terms energy: -220.257883 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -64.601 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -672.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.776210 (E_RNA) where: Base-Base interactions energy: -471.872 where: short stacking energy: -189.813 Base-Backbone interact. energy: -1.833 local terms energy: -199.070691 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -54.319 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: 399 Temperature: 1.050000 Total energy: -620.831344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831344 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -192.121 Base-Backbone interact. energy: -1.259 local terms energy: -204.171437 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -27.030 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -614.905663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905663 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -182.205 Base-Backbone interact. energy: 0.153 local terms energy: -201.713672 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -27.672 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -486.944624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944624 (E_RNA) where: Base-Base interactions energy: -300.393 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.171 local terms energy: -186.380575 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -34.520 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -533.485310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.485310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485310 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -169.766 Base-Backbone interact. energy: 0.483 local terms energy: -180.607027 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -44.932 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -394.116992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116992 (E_RNA) where: Base-Base interactions energy: -237.802 where: short stacking energy: -107.562 Base-Backbone interact. energy: -1.181 local terms energy: -155.134045 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -21.605 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -251.061683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.061683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.061683 (E_RNA) where: Base-Base interactions energy: -117.166 where: short stacking energy: -54.747 Base-Backbone interact. energy: 0.996 local terms energy: -134.891573 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: 2.434 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -190.931396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.931396 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.065 local terms energy: -127.827741 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -7.962 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -734.478435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.478435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.478435 (E_RNA) where: Base-Base interactions energy: -504.867 where: short stacking energy: -233.861 Base-Backbone interact. energy: 0.065 local terms energy: -229.676566 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -62.379 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -711.908923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.908923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.908923 (E_RNA) where: Base-Base interactions energy: -491.567 where: short stacking energy: -209.563 Base-Backbone interact. energy: 4.951 local terms energy: -225.292733 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -66.985 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: 400 Temperature: 1.000000 Total energy: -682.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.983931 (E_RNA) where: Base-Base interactions energy: -481.756 where: short stacking energy: -194.508 Base-Backbone interact. energy: 0.901 local terms energy: -202.129309 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -52.692 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: 400 Temperature: 1.050000 Total energy: -624.080325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.080325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.080325 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -200.216 Base-Backbone interact. energy: -0.915 local terms energy: -204.813198 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -48.712 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -616.047078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.047078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047078 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -188.249 Base-Backbone interact. energy: -0.231 local terms energy: -211.547948 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -498.372866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372866 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -148.137 Base-Backbone interact. energy: 0.581 local terms energy: -192.367842 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -553.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585092 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.493 local terms energy: -183.735851 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.530 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -371.493860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.493860 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.791 local terms energy: -155.848062 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -18.461 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: 400 Temperature: 1.300000 Total energy: -278.059929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.059929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.059929 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.515 local terms energy: -124.003088 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -0.542 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -186.210569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.210569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.210569 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -55.496 Base-Backbone interact. energy: 2.355 local terms energy: -127.995337 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -23.046 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -734.870387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.870387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.870387 (E_RNA) where: Base-Base interactions energy: -499.479 where: short stacking energy: -228.949 Base-Backbone interact. energy: -0.628 local terms energy: -234.762682 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -705.151716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.151716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.151716 (E_RNA) where: Base-Base interactions energy: -482.012 where: short stacking energy: -215.951 Base-Backbone interact. energy: -0.914 local terms energy: -222.224762 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -66.590 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -680.190357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.190357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.190357 (E_RNA) where: Base-Base interactions energy: -482.193 where: short stacking energy: -198.361 Base-Backbone interact. energy: -2.447 local terms energy: -195.550155 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -611.443821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.443821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443821 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -181.127 Base-Backbone interact. energy: -0.580 local terms energy: -203.369756 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -621.943638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.943638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.943638 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -205.822 Base-Backbone interact. energy: -1.297 local terms energy: -195.283313 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -567.196502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196502 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -166.117 Base-Backbone interact. energy: -1.208 local terms energy: -176.694807 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -44.759 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -480.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.087045 (E_RNA) where: Base-Base interactions energy: -299.342 where: short stacking energy: -154.303 Base-Backbone interact. energy: 1.792 local terms energy: -182.536843 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -45.794 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: 401 Temperature: 1.250000 Total energy: -360.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398693 (E_RNA) where: Base-Base interactions energy: -209.352 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.424 local terms energy: -150.623452 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -23.736 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -261.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.841295 (E_RNA) where: Base-Base interactions energy: -110.056 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.426 local terms energy: -151.358723 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -8.353 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -187.384997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.384997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.384997 (E_RNA) where: Base-Base interactions energy: -84.144 where: short stacking energy: -53.247 Base-Backbone interact. energy: 0.103 local terms energy: -103.343596 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -736.010852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.010852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.010852 (E_RNA) where: Base-Base interactions energy: -510.630 where: short stacking energy: -228.502 Base-Backbone interact. energy: -0.324 local terms energy: -225.057504 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -64.408 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -721.530386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.530386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.530386 (E_RNA) where: Base-Base interactions energy: -500.171 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.213 local terms energy: -220.146549 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -65.948 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: 402 Temperature: 1.000000 Total energy: -674.783809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.783809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.783809 (E_RNA) where: Base-Base interactions energy: -482.272 where: short stacking energy: -198.205 Base-Backbone interact. energy: -1.504 local terms energy: -191.007781 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.783 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -597.862962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.862962 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -188.265 Base-Backbone interact. energy: -0.412 local terms energy: -200.207780 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.319 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -567.568801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.568801 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.217 local terms energy: -192.440152 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -599.317183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317183 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.109 local terms energy: -190.244480 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -52.268 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: 402 Temperature: 1.200000 Total energy: -464.273163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.273163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273163 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.718 local terms energy: -152.596668 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -26.492 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -384.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304535 (E_RNA) where: Base-Base interactions energy: -230.824 where: short stacking energy: -120.593 Base-Backbone interact. energy: 0.424 local terms energy: -153.904809 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -21.138 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -258.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.951157 (E_RNA) where: Base-Base interactions energy: -127.721 where: short stacking energy: -63.512 Base-Backbone interact. energy: -0.560 local terms energy: -130.670529 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -0.172 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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -195.130732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.130732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.130732 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -65.211 Base-Backbone interact. energy: 1.973 local terms energy: -128.948530 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.918 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -721.599541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.599541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.599541 (E_RNA) where: Base-Base interactions energy: -491.755 where: short stacking energy: -223.691 Base-Backbone interact. energy: -0.875 local terms energy: -228.969722 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.222 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -687.772993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.772993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.772993 (E_RNA) where: Base-Base interactions energy: -481.558 where: short stacking energy: -198.632 Base-Backbone interact. energy: -0.687 local terms energy: -205.528025 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -57.233 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -703.637950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.637950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.637950 (E_RNA) where: Base-Base interactions energy: -481.180 where: short stacking energy: -215.292 Base-Backbone interact. energy: 0.344 local terms energy: -222.801739 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -604.871788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871788 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -196.209 Base-Backbone interact. energy: -0.861 local terms energy: -210.621336 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -56.980 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -571.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711199 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -178.631 Base-Backbone interact. energy: -0.420 local terms energy: -191.876223 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -47.749 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -579.750089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.750089 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.198 local terms energy: -193.064863 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -45.705 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -466.293065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.293065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.293065 (E_RNA) where: Base-Base interactions energy: -294.110 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.449 local terms energy: -171.733914 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -274.181021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181021 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.677 local terms energy: -117.307905 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -6.556 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -372.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.918855 (E_RNA) where: Base-Base interactions energy: -222.692 where: short stacking energy: -99.098 Base-Backbone interact. energy: -1.106 local terms energy: -149.121146 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -20.820 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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -183.907079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.907079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.907079 (E_RNA) where: Base-Base interactions energy: -43.857 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.513 local terms energy: -139.536842 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: 3.220 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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -727.233179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.233179 (E_RNA) where: Base-Base interactions energy: -502.381 where: short stacking energy: -234.062 Base-Backbone interact. energy: -0.606 local terms energy: -224.246532 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -69.082 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: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -699.105832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.105832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.105832 (E_RNA) where: Base-Base interactions energy: -499.642 where: short stacking energy: -195.372 Base-Backbone interact. energy: -2.247 local terms energy: -197.216429 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -693.089791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.089791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089791 (E_RNA) where: Base-Base interactions energy: -472.802 where: short stacking energy: -204.168 Base-Backbone interact. energy: -0.504 local terms energy: -219.783162 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -65.654 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: 404 Temperature: 1.050000 Total energy: -593.808567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808567 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -179.915 Base-Backbone interact. energy: 1.529 local terms energy: -204.730766 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -32.561 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -567.209692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.209692 (E_RNA) where: Base-Base interactions energy: -360.558 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.967 local terms energy: -205.684618 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -50.025 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -560.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242621 (E_RNA) where: Base-Base interactions energy: -356.853 where: short stacking energy: -171.759 Base-Backbone interact. energy: -1.312 local terms energy: -202.077992 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -49.010 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -503.206291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.206291 (E_RNA) where: Base-Base interactions energy: -319.078 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.452 local terms energy: -183.675818 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -36.493 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -273.488929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488929 (E_RNA) where: Base-Base interactions energy: -138.734 where: short stacking energy: -84.973 Base-Backbone interact. energy: 0.543 local terms energy: -135.298451 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -5.787 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -357.118661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.118661 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.261 local terms energy: -147.568608 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -17.965 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -177.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.201070 (E_RNA) where: Base-Base interactions energy: -59.415 where: short stacking energy: -55.877 Base-Backbone interact. energy: -1.103 local terms energy: -116.682876 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -0.753 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -737.827397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.827397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.827397 (E_RNA) where: Base-Base interactions energy: -501.995 where: short stacking energy: -244.950 Base-Backbone interact. energy: -1.951 local terms energy: -233.881582 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -69.281 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -696.948002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.948002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.948002 (E_RNA) where: Base-Base interactions energy: -489.484 where: short stacking energy: -192.483 Base-Backbone interact. energy: -1.443 local terms energy: -206.020620 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.894 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -703.346344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.346344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.346344 (E_RNA) where: Base-Base interactions energy: -485.555 where: short stacking energy: -219.172 Base-Backbone interact. energy: -0.895 local terms energy: -216.895528 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -64.391 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -610.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.752209 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -190.495 Base-Backbone interact. energy: -0.375 local terms energy: -221.838185 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -25.261 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -553.799585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799585 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.161 local terms energy: -178.581671 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -570.758166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758166 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -179.166 Base-Backbone interact. energy: -0.114 local terms energy: -187.843042 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -467.832122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.832122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.832122 (E_RNA) where: Base-Base interactions energy: -306.071 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.458 local terms energy: -161.303556 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -391.889199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889199 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.609 local terms energy: -153.767905 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -28.136 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -280.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.646217 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.489 local terms energy: -136.874728 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -8.076 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -197.030059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.030059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030059 (E_RNA) where: Base-Base interactions energy: -70.779 where: short stacking energy: -56.645 Base-Backbone interact. energy: 0.045 local terms energy: -126.295794 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -6.196 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: 406 Temperature: 0.900000 Total energy: -729.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.848250 (E_RNA) where: Base-Base interactions energy: -494.779 where: short stacking energy: -228.775 Base-Backbone interact. energy: -0.285 local terms energy: -234.783509 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -68.446 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -696.796612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.796612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.796612 (E_RNA) where: Base-Base interactions energy: -482.686 where: short stacking energy: -198.240 Base-Backbone interact. energy: 0.348 local terms energy: -214.458365 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -52.629 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -687.554079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.554079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.554079 (E_RNA) where: Base-Base interactions energy: -480.243 where: short stacking energy: -209.544 Base-Backbone interact. energy: -0.539 local terms energy: -206.771945 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -620.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.216142 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -212.162 Base-Backbone interact. energy: -0.395 local terms energy: -209.329487 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -60.432 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -629.444962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.444962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.444962 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -190.861 Base-Backbone interact. energy: -0.499 local terms energy: -211.670614 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -553.341777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.341777 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -162.754 Base-Backbone interact. energy: -1.191 local terms energy: -177.985820 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -453.162697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162697 (E_RNA) where: Base-Base interactions energy: -295.143 where: short stacking energy: -130.593 Base-Backbone interact. energy: 0.487 local terms energy: -158.506194 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -31.279 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -390.238139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.238139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.238139 (E_RNA) where: Base-Base interactions energy: -224.396 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.493 local terms energy: -165.349132 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -22.958 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -262.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409179 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -89.045 Base-Backbone interact. energy: 0.767 local terms energy: -126.647992 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -11.338 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -174.206684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.206684 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -51.525 Base-Backbone interact. energy: -1.833 local terms energy: -114.336709 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -739.146316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.146316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.146316 (E_RNA) where: Base-Base interactions energy: -508.141 where: short stacking energy: -236.753 Base-Backbone interact. energy: -1.050 local terms energy: -229.956008 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -69.459 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -699.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.967765 (E_RNA) where: Base-Base interactions energy: -486.784 where: short stacking energy: -190.361 Base-Backbone interact. energy: -2.341 local terms energy: -210.842528 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -692.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.021933 (E_RNA) where: Base-Base interactions energy: -474.853 where: short stacking energy: -194.720 Base-Backbone interact. energy: -1.292 local terms energy: -215.876908 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -608.996925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996925 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.411 local terms energy: -206.256441 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -60.673 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.221389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.221389 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -178.855 Base-Backbone interact. energy: 0.591 local terms energy: -215.830825 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -49.717 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -560.368217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368217 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -182.583 Base-Backbone interact. energy: -0.967 local terms energy: -185.681083 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -453.846281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.846281 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -121.621 Base-Backbone interact. energy: 5.226 local terms energy: -169.016656 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -392.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.629327 (E_RNA) where: Base-Base interactions energy: -240.762 where: short stacking energy: -116.497 Base-Backbone interact. energy: 0.704 local terms energy: -152.571390 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -25.729 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -252.063923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.063923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.063923 (E_RNA) where: Base-Base interactions energy: -114.680 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.718 local terms energy: -136.666750 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -7.112 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -172.695919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.695919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.695919 (E_RNA) where: Base-Base interactions energy: -57.169 where: short stacking energy: -45.931 Base-Backbone interact. energy: 2.745 local terms energy: -118.272091 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 0.785 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -725.761825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.761825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.761825 (E_RNA) where: Base-Base interactions energy: -490.442 where: short stacking energy: -225.436 Base-Backbone interact. energy: -1.237 local terms energy: -234.083234 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -684.953618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.953618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.953618 (E_RNA) where: Base-Base interactions energy: -476.463 where: short stacking energy: -199.821 Base-Backbone interact. energy: -0.144 local terms energy: -208.347515 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -52.399 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -706.435777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.435777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.435777 (E_RNA) where: Base-Base interactions energy: -485.122 where: short stacking energy: -209.512 Base-Backbone interact. energy: -0.519 local terms energy: -220.794548 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -66.169 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.955967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955967 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -175.306 Base-Backbone interact. energy: -1.508 local terms energy: -199.025146 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -47.112 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -563.740910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740910 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.271 local terms energy: -190.510064 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -48.667 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -571.165458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.165458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165458 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.909 local terms energy: -189.298612 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -47.322 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -420.352597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.352597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.352597 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.427 local terms energy: -158.629871 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -422.864067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.864067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864067 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -131.520 Base-Backbone interact. energy: 3.844 local terms energy: -149.910984 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -24.995 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -242.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.467637 (E_RNA) where: Base-Base interactions energy: -123.601 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.833 local terms energy: -118.034130 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -2.160 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -186.806424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.806424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.806424 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -41.829 Base-Backbone interact. energy: 1.598 local terms energy: -130.629541 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: 6.032 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -729.998189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.998189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.998189 (E_RNA) where: Base-Base interactions energy: -494.559 where: short stacking energy: -234.947 Base-Backbone interact. energy: 0.205 local terms energy: -235.644251 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -68.136 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -727.304094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.304094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.304094 (E_RNA) where: Base-Base interactions energy: -499.273 where: short stacking energy: -221.915 Base-Backbone interact. energy: -1.069 local terms energy: -226.962097 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -65.462 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -668.617186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.617186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.617186 (E_RNA) where: Base-Base interactions energy: -470.048 where: short stacking energy: -200.363 Base-Backbone interact. energy: -0.864 local terms energy: -197.705986 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -26.767 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -593.812512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812512 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.056 local terms energy: -178.740283 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.527 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -574.236549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236549 (E_RNA) where: Base-Base interactions energy: -382.474 where: short stacking energy: -172.332 Base-Backbone interact. energy: 1.120 local terms energy: -192.882590 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -53.579 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -562.211987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211987 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.456 local terms energy: -175.189691 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -42.966 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -411.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.538526 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.367 local terms energy: -148.100523 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -22.843 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -402.762362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.762362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.762362 (E_RNA) where: Base-Base interactions energy: -257.649 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.441 local terms energy: -144.672227 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -267.575666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.575666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.575666 (E_RNA) where: Base-Base interactions energy: -151.449 where: short stacking energy: -99.569 Base-Backbone interact. energy: 0.800 local terms energy: -116.926689 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -16.695 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -178.759584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.759584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.759584 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -55.545 Base-Backbone interact. energy: 0.037 local terms energy: -120.494553 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 0.597 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -722.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.114053 (E_RNA) where: Base-Base interactions energy: -486.572 where: short stacking energy: -229.082 Base-Backbone interact. energy: 1.278 local terms energy: -236.820090 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -66.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -731.217333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.217333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.217333 (E_RNA) where: Base-Base interactions energy: -504.528 where: short stacking energy: -221.678 Base-Backbone interact. energy: -1.113 local terms energy: -225.576049 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -683.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.708997 (E_RNA) where: Base-Base interactions energy: -480.228 where: short stacking energy: -210.086 Base-Backbone interact. energy: -1.821 local terms energy: -201.659496 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -52.471 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -610.920734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920734 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -184.488 Base-Backbone interact. energy: 0.193 local terms energy: -195.096614 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -48.752 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -584.623354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623354 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -189.218 Base-Backbone interact. energy: -0.421 local terms energy: -176.177568 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.766 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.684160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684160 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -183.397 Base-Backbone interact. energy: 0.426 local terms energy: -196.629964 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -53.355 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: 410 Temperature: 1.200000 Total energy: -419.286394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.286394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.286394 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -125.503 Base-Backbone interact. energy: -1.208 local terms energy: -162.693354 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -361.741577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.741577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.741577 (E_RNA) where: Base-Base interactions energy: -207.135 where: short stacking energy: -96.073 Base-Backbone interact. energy: 0.082 local terms energy: -154.689296 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -25.966 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -259.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.551062 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -65.792 Base-Backbone interact. energy: -0.584 local terms energy: -127.255279 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -0.821 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -192.715684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.715684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.715684 (E_RNA) where: Base-Base interactions energy: -74.715 where: short stacking energy: -62.097 Base-Backbone interact. energy: -1.066 local terms energy: -116.934729 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -8.335 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: 411 Temperature: 0.900000 Total energy: -723.062135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.062135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.062135 (E_RNA) where: Base-Base interactions energy: -491.953 where: short stacking energy: -232.683 Base-Backbone interact. energy: -1.237 local terms energy: -229.871619 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -61.333 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -714.184936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.184936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.184936 (E_RNA) where: Base-Base interactions energy: -479.724 where: short stacking energy: -210.540 Base-Backbone interact. energy: -0.819 local terms energy: -233.642576 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -64.856 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -679.531660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.531660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.531660 (E_RNA) where: Base-Base interactions energy: -479.656 where: short stacking energy: -193.652 Base-Backbone interact. energy: -3.235 local terms energy: -196.640420 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -662.564851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.564851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.564851 (E_RNA) where: Base-Base interactions energy: -464.461 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.972 local terms energy: -197.131260 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -609.162946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.162946 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -200.013 Base-Backbone interact. energy: -0.196 local terms energy: -193.125649 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -27.013 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -559.057506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057506 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -165.705 Base-Backbone interact. energy: -1.906 local terms energy: -198.014190 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -384.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304042 (E_RNA) where: Base-Base interactions energy: -230.963 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.538 local terms energy: -152.802921 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -16.925 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -340.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928060 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -84.043 Base-Backbone interact. energy: -1.015 local terms energy: -155.158847 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -6.904 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -275.112749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112749 (E_RNA) where: Base-Base interactions energy: -137.746 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.968 local terms energy: -136.398565 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.509 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -193.803152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.803152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.803152 (E_RNA) where: Base-Base interactions energy: -70.272 where: short stacking energy: -57.692 Base-Backbone interact. energy: 0.908 local terms energy: -124.439540 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -735.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.278834 (E_RNA) where: Base-Base interactions energy: -497.127 where: short stacking energy: -230.318 Base-Backbone interact. energy: -0.065 local terms energy: -238.087376 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -65.382 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -723.474662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.474662 (E_RNA) where: Base-Base interactions energy: -488.761 where: short stacking energy: -220.751 Base-Backbone interact. energy: -0.691 local terms energy: -234.022185 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -67.882 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: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -684.166611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.166611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.166611 (E_RNA) where: Base-Base interactions energy: -483.448 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.455 local terms energy: -200.264233 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -58.046 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -617.230108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.230108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.230108 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -185.549 Base-Backbone interact. energy: -0.715 local terms energy: -191.102355 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -53.960 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -609.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.247730 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -188.419 Base-Backbone interact. energy: -2.206 local terms energy: -195.061665 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -50.534 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -573.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254904 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -168.302 Base-Backbone interact. energy: -2.069 local terms energy: -184.217087 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -42.827 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -383.145622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145622 (E_RNA) where: Base-Base interactions energy: -222.611 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.381 local terms energy: -160.154217 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -31.277 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -347.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244416 (E_RNA) where: Base-Base interactions energy: -205.667 where: short stacking energy: -106.667 Base-Backbone interact. energy: -1.523 local terms energy: -140.053977 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -16.847 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -260.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108616 (E_RNA) where: Base-Base interactions energy: -132.192 where: short stacking energy: -66.269 Base-Backbone interact. energy: 2.154 local terms energy: -130.070870 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -4.499 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -183.703372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.703372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.703372 (E_RNA) where: Base-Base interactions energy: -54.028 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.498 local terms energy: -129.177726 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -8.079 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: 413 Temperature: 0.900000 Total energy: -728.290279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.290279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.290279 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -233.649 Base-Backbone interact. energy: -0.296 local terms energy: -222.520816 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -67.548 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -716.614062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614062 (E_RNA) where: Base-Base interactions energy: -493.543 where: short stacking energy: -208.183 Base-Backbone interact. energy: -1.600 local terms energy: -221.471348 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -678.128853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.128853 (E_RNA) where: Base-Base interactions energy: -479.668 where: short stacking energy: -198.587 Base-Backbone interact. energy: -1.520 local terms energy: -196.941572 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -52.766 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -605.402340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402340 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -194.284 Base-Backbone interact. energy: -0.097 local terms energy: -188.458319 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.145 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -622.074511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.074511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.074511 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -192.843 Base-Backbone interact. energy: -0.923 local terms energy: -204.165577 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -560.803922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803922 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -181.986 Base-Backbone interact. energy: -0.365 local terms energy: -192.590364 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -54.393 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -404.977457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.977457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.977457 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.540 local terms energy: -147.711177 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -353.159048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159048 (E_RNA) where: Base-Base interactions energy: -200.223 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.674 local terms energy: -152.262102 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -12.884 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -258.088942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.088942 (E_RNA) where: Base-Base interactions energy: -136.421 where: short stacking energy: -74.929 Base-Backbone interact. energy: 1.880 local terms energy: -123.548218 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: 2.391 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -189.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.915284 (E_RNA) where: Base-Base interactions energy: -81.745 where: short stacking energy: -51.311 Base-Backbone interact. energy: -1.373 local terms energy: -106.797400 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.911 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -737.934545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.934545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.934545 (E_RNA) where: Base-Base interactions energy: -503.588 where: short stacking energy: -222.370 Base-Backbone interact. energy: -0.352 local terms energy: -233.994455 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -64.813 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -729.300745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.300745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.300745 (E_RNA) where: Base-Base interactions energy: -500.238 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.534 local terms energy: -228.528650 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -66.564 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -679.683568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.683568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.683568 (E_RNA) where: Base-Base interactions energy: -474.021 where: short stacking energy: -200.571 Base-Backbone interact. energy: -0.457 local terms energy: -205.204964 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -55.404 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -608.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132804 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.189 local terms energy: -210.139635 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -61.581 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -610.277219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.277219 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -176.969 Base-Backbone interact. energy: -2.074 local terms energy: -200.722708 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -49.887 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -579.968562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968562 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.239 local terms energy: -196.011479 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -56.259 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: 414 Temperature: 1.200000 Total energy: -334.699864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.699864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699864 (E_RNA) where: Base-Base interactions energy: -211.543 where: short stacking energy: -112.794 Base-Backbone interact. energy: 3.026 local terms energy: -126.182607 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -9.738 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -426.138882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.138882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.138882 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -133.277 Base-Backbone interact. energy: 0.211 local terms energy: -157.284625 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -25.599 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -200.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.055294 (E_RNA) where: Base-Base interactions energy: -75.831 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.466 local terms energy: -123.758228 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -3.271 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -256.709029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.709029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.709029 (E_RNA) where: Base-Base interactions energy: -127.774 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.593 local terms energy: -128.341231 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -4.282 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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -729.828088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.828088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.828088 (E_RNA) where: Base-Base interactions energy: -505.733 where: short stacking energy: -225.193 Base-Backbone interact. energy: -0.971 local terms energy: -223.124029 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -66.560 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -711.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.903846 (E_RNA) where: Base-Base interactions energy: -482.731 where: short stacking energy: -223.807 Base-Backbone interact. energy: -0.214 local terms energy: -228.958931 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -65.933 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -662.471135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.471135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.471135 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.846 local terms energy: -199.541829 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -598.514473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514473 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -193.507 Base-Backbone interact. energy: 0.492 local terms energy: -198.963538 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -610.137789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137789 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -158.857 Base-Backbone interact. energy: -1.596 local terms energy: -187.702988 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -41.623 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -556.080420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080420 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -177.593 Base-Backbone interact. energy: -0.361 local terms energy: -180.808455 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -49.036 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -348.135141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.135141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.135141 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -105.899 Base-Backbone interact. energy: 1.457 local terms energy: -148.626083 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -20.602 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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -464.002705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.002705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.002705 (E_RNA) where: Base-Base interactions energy: -294.405 where: short stacking energy: -135.598 Base-Backbone interact. energy: -1.192 local terms energy: -168.405545 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -32.541 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -188.162960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.162960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.162960 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.332 local terms energy: -109.497422 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -4.880 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -229.840724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.840724 (E_RNA) where: Base-Base interactions energy: -116.104 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.670 local terms energy: -113.066528 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: 8.943 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: 416 Temperature: 0.900000 Total energy: -719.560692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.560692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.560692 (E_RNA) where: Base-Base interactions energy: -484.376 where: short stacking energy: -220.679 Base-Backbone interact. energy: -1.213 local terms energy: -233.972165 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -62.856 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -728.203671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.203671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.203671 (E_RNA) where: Base-Base interactions energy: -508.952 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.894 local terms energy: -218.357551 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -683.894107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.894107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.894107 (E_RNA) where: Base-Base interactions energy: -478.227 where: short stacking energy: -203.794 Base-Backbone interact. energy: 0.783 local terms energy: -206.450140 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -607.458718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458718 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -190.148 Base-Backbone interact. energy: -0.676 local terms energy: -204.324863 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -54.781 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -621.845185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.845185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.845185 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -196.469 Base-Backbone interact. energy: -0.753 local terms energy: -200.813858 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -538.491796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491796 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.924 local terms energy: -169.250622 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -41.597 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -461.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869331 (E_RNA) where: Base-Base interactions energy: -303.263 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.717 local terms energy: -157.889929 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -30.465 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -365.572509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.572509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572509 (E_RNA) where: Base-Base interactions energy: -228.131 where: short stacking energy: -108.718 Base-Backbone interact. energy: -0.853 local terms energy: -136.588357 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -22.674 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -267.093839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.093839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.093839 (E_RNA) where: Base-Base interactions energy: -119.674 where: short stacking energy: -63.209 Base-Backbone interact. energy: 6.515 local terms energy: -153.934852 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -8.703 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -192.335528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335528 (E_RNA) where: Base-Base interactions energy: -76.294 where: short stacking energy: -49.764 Base-Backbone interact. energy: 2.150 local terms energy: -118.191340 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: 1.556 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: 417 Temperature: 0.900000 Total energy: -719.917228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.917228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.917228 (E_RNA) where: Base-Base interactions energy: -495.585 where: short stacking energy: -221.743 Base-Backbone interact. energy: -0.146 local terms energy: -224.186307 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -34.704 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -726.343802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.343802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.343802 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -210.599 Base-Backbone interact. energy: -0.181 local terms energy: -228.865767 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -65.749 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -671.948027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.948027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.948027 (E_RNA) where: Base-Base interactions energy: -469.995 where: short stacking energy: -194.452 Base-Backbone interact. energy: -0.481 local terms energy: -201.472640 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -46.536 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -653.098498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098498 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -191.504 Base-Backbone interact. energy: -0.236 local terms energy: -205.783559 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -59.710 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -590.817836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817836 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -176.001 Base-Backbone interact. energy: -1.017 local terms energy: -192.653033 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -52.973 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -525.906080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.906080 (E_RNA) where: Base-Base interactions energy: -348.279 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.909 local terms energy: -176.718239 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.920 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -408.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.037099 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -111.916 Base-Backbone interact. energy: -1.371 local terms energy: -163.809091 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -23.928 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: 417 Temperature: 1.250000 Total energy: -350.095622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.095622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.095622 (E_RNA) where: Base-Base interactions energy: -194.172 where: short stacking energy: -93.312 Base-Backbone interact. energy: 0.095 local terms energy: -156.018379 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -15.523 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -253.619846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619846 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -82.509 Base-Backbone interact. energy: -0.563 local terms energy: -122.196142 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -6.671 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -186.846097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.846097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.846097 (E_RNA) where: Base-Base interactions energy: -75.995 where: short stacking energy: -58.294 Base-Backbone interact. energy: -0.549 local terms energy: -110.302197 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -736.125537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.125537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.125537 (E_RNA) where: Base-Base interactions energy: -505.541 where: short stacking energy: -217.154 Base-Backbone interact. energy: -0.823 local terms energy: -229.761253 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -66.927 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: 418 Temperature: 0.950000 Total energy: -715.699188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.699188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.699188 (E_RNA) where: Base-Base interactions energy: -485.038 where: short stacking energy: -224.461 Base-Backbone interact. energy: -0.589 local terms energy: -230.073148 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -70.380 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -683.093990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.093990 (E_RNA) where: Base-Base interactions energy: -483.797 where: short stacking energy: -194.426 Base-Backbone interact. energy: -0.243 local terms energy: -199.054210 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -47.226 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -632.120404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.120404 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -191.424 Base-Backbone interact. energy: 0.102 local terms energy: -189.833663 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -48.553 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: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -638.275903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.275903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275903 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -204.705 Base-Backbone interact. energy: -0.117 local terms energy: -199.424782 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -57.588 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -549.510929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510929 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.952 local terms energy: -178.476649 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -43.883 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -402.228170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228170 (E_RNA) where: Base-Base interactions energy: -246.347 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.431 local terms energy: -155.451024 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -388.824978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.824978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.824978 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.856 local terms energy: -145.941335 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -24.078 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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -275.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494352 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.422 local terms energy: -129.345827 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -10.366 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -205.815448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.815448 (E_RNA) where: Base-Base interactions energy: -64.450 where: short stacking energy: -61.033 Base-Backbone interact. energy: 1.055 local terms energy: -142.420778 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -4.253 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -737.720248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.720248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.720248 (E_RNA) where: Base-Base interactions energy: -507.449 where: short stacking energy: -220.901 Base-Backbone interact. energy: -1.259 local terms energy: -229.011974 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -718.363923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.363923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.363923 (E_RNA) where: Base-Base interactions energy: -497.601 where: short stacking energy: -230.308 Base-Backbone interact. energy: -0.643 local terms energy: -220.120102 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -686.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.200293 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -199.502 Base-Backbone interact. energy: 2.370 local terms energy: -203.585589 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -30.449 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: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -665.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.330580 (E_RNA) where: Base-Base interactions energy: -447.095 where: short stacking energy: -206.497 Base-Backbone interact. energy: -0.537 local terms energy: -217.698779 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -60.971 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -635.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.021915 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.874 local terms energy: -201.252026 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -543.900820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.900820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900820 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -157.653 Base-Backbone interact. energy: -1.188 local terms energy: -201.462909 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.629 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -395.842100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842100 (E_RNA) where: Base-Base interactions energy: -233.774 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.592 local terms energy: -161.475832 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -30.727 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: 419 Temperature: 1.250000 Total energy: -406.596667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.596667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.596667 (E_RNA) where: Base-Base interactions energy: -253.921 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.763 local terms energy: -151.912441 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -25.007 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -269.617112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.617112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.617112 (E_RNA) where: Base-Base interactions energy: -124.180 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.864 local terms energy: -144.572671 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -12.893 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -190.283191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.283191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.283191 (E_RNA) where: Base-Base interactions energy: -85.877 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.721 local terms energy: -103.685167 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: 4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -744.269099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.269099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.269099 (E_RNA) where: Base-Base interactions energy: -517.163 where: short stacking energy: -224.939 Base-Backbone interact. energy: 1.806 local terms energy: -228.911730 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -64.621 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -706.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.307027 (E_RNA) where: Base-Base interactions energy: -493.678 where: short stacking energy: -234.165 Base-Backbone interact. energy: -0.449 local terms energy: -212.180551 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -27.659 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -673.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.688894 (E_RNA) where: Base-Base interactions energy: -463.528 where: short stacking energy: -200.504 Base-Backbone interact. energy: -0.309 local terms energy: -209.852182 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.151 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: 420 Temperature: 1.050000 Total energy: -682.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.817465 (E_RNA) where: Base-Base interactions energy: -496.713 where: short stacking energy: -201.646 Base-Backbone interact. energy: 0.904 local terms energy: -187.008308 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -56.146 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -614.938350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.938350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.938350 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -188.736 Base-Backbone interact. energy: 0.899 local terms energy: -203.080285 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -61.402 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -545.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380951 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.072 local terms energy: -176.925271 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.481 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -384.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660863 (E_RNA) where: Base-Base interactions energy: -239.150 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.356 local terms energy: -145.154864 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.843 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -414.402906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.402906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.402906 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -115.361 Base-Backbone interact. energy: 0.736 local terms energy: -149.265456 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -28.773 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -248.615542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.615542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.615542 (E_RNA) where: Base-Base interactions energy: -124.138 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.997 local terms energy: -123.481259 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -200.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.793108 (E_RNA) where: Base-Base interactions energy: -88.250 where: short stacking energy: -62.581 Base-Backbone interact. energy: 0.987 local terms energy: -113.530789 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -2.914 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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -726.336135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.336135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.336135 (E_RNA) where: Base-Base interactions energy: -486.151 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.366 local terms energy: -239.818736 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -66.696 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -709.241226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241226 (E_RNA) where: Base-Base interactions energy: -483.183 where: short stacking energy: -219.505 Base-Backbone interact. energy: -0.910 local terms energy: -225.148733 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -60.328 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -689.977117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.977117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.977117 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -217.768 Base-Backbone interact. energy: -0.037 local terms energy: -221.653084 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -63.410 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -648.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.267047 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -181.860 Base-Backbone interact. energy: -3.982 local terms energy: -198.789361 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -49.466 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -625.416548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.416548 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.783 local terms energy: -193.976881 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -53.853 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -524.034029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034029 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -158.072 Base-Backbone interact. energy: 0.554 local terms energy: -166.369797 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -40.499 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -407.417659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.417659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.417659 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.178 local terms energy: -161.214215 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -30.144 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -453.896089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.896089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896089 (E_RNA) where: Base-Base interactions energy: -291.371 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.196 local terms energy: -162.329439 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -27.332 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -263.436408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.436408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.436408 (E_RNA) where: Base-Base interactions energy: -130.922 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.500 local terms energy: -132.014691 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -19.295 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -180.119212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.119212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.119212 (E_RNA) where: Base-Base interactions energy: -59.690 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.549 local terms energy: -119.879831 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -723.646999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.646999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.646999 (E_RNA) where: Base-Base interactions energy: -489.367 where: short stacking energy: -208.332 Base-Backbone interact. energy: -1.041 local terms energy: -233.238877 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -66.245 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -714.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.247130 (E_RNA) where: Base-Base interactions energy: -497.262 where: short stacking energy: -227.782 Base-Backbone interact. energy: -0.310 local terms energy: -216.674732 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -66.425 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -693.336251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.336251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.336251 (E_RNA) where: Base-Base interactions energy: -482.754 where: short stacking energy: -210.529 Base-Backbone interact. energy: -1.203 local terms energy: -209.378988 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -648.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.956300 (E_RNA) where: Base-Base interactions energy: -459.281 where: short stacking energy: -183.149 Base-Backbone interact. energy: 0.315 local terms energy: -189.990039 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -23.133 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -636.315155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.315155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.315155 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -185.782 Base-Backbone interact. energy: 0.731 local terms energy: -209.592254 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -554.480985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480985 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -180.989 Base-Backbone interact. energy: -0.552 local terms energy: -188.626400 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -50.518 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: 422 Temperature: 1.200000 Total energy: -439.589260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589260 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.026 local terms energy: -176.163109 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -28.247 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -400.906870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.906870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906870 (E_RNA) where: Base-Base interactions energy: -249.146 where: short stacking energy: -97.048 Base-Backbone interact. energy: 1.489 local terms energy: -153.249821 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -17.224 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -238.481255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.481255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.481255 (E_RNA) where: Base-Base interactions energy: -121.216 where: short stacking energy: -64.097 Base-Backbone interact. energy: 2.159 local terms energy: -119.423716 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -188.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.421725 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.444 local terms energy: -120.387028 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -22.895 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -720.941760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.941760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.941760 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -217.993 Base-Backbone interact. energy: -1.197 local terms energy: -220.151759 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -62.018 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -694.863038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.863038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.863038 (E_RNA) where: Base-Base interactions energy: -481.999 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.376 local terms energy: -212.487936 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -59.513 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -703.061054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.061054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.061054 (E_RNA) where: Base-Base interactions energy: -478.230 where: short stacking energy: -223.753 Base-Backbone interact. energy: -0.880 local terms energy: -223.951130 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -661.786192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.786192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.786192 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.711 local terms energy: -204.579118 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -54.208 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: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -643.630758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.630758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.630758 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -197.449 Base-Backbone interact. energy: -0.225 local terms energy: -196.467534 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -60.457 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -539.514988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514988 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.592 local terms energy: -181.363461 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -44.024 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -428.286606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.286606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.286606 (E_RNA) where: Base-Base interactions energy: -288.309 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.017 local terms energy: -139.994698 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -30.703 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -413.311358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.311358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.311358 (E_RNA) where: Base-Base interactions energy: -265.983 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.280 local terms energy: -147.048320 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -19.027 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -269.367516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.367516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.367516 (E_RNA) where: Base-Base interactions energy: -147.791 where: short stacking energy: -93.235 Base-Backbone interact. energy: -2.368 local terms energy: -119.208066 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -23.110 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -193.669518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.669518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.669518 (E_RNA) where: Base-Base interactions energy: -77.234 where: short stacking energy: -57.635 Base-Backbone interact. energy: -1.497 local terms energy: -114.937895 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.905 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -715.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.205476 (E_RNA) where: Base-Base interactions energy: -492.078 where: short stacking energy: -213.451 Base-Backbone interact. energy: -0.724 local terms energy: -222.403537 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -61.234 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -714.259994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.259994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.259994 (E_RNA) where: Base-Base interactions energy: -495.203 where: short stacking energy: -222.962 Base-Backbone interact. energy: -1.007 local terms energy: -218.049233 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -700.081753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.081753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.081753 (E_RNA) where: Base-Base interactions energy: -473.366 where: short stacking energy: -224.524 Base-Backbone interact. energy: -0.049 local terms energy: -226.666950 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -63.770 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -667.461293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.461293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.461293 (E_RNA) where: Base-Base interactions energy: -469.464 where: short stacking energy: -194.780 Base-Backbone interact. energy: -0.808 local terms energy: -197.189971 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -53.715 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -651.170880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.170880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.170880 (E_RNA) where: Base-Base interactions energy: -455.112 where: short stacking energy: -202.981 Base-Backbone interact. energy: -1.327 local terms energy: -194.732036 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -60.645 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -553.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571220 (E_RNA) where: Base-Base interactions energy: -379.199 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.782 local terms energy: -173.589735 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -39.485 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -424.400763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.400763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.400763 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -130.305 Base-Backbone interact. energy: 1.416 local terms energy: -165.296082 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.618 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -440.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.200055 (E_RNA) where: Base-Base interactions energy: -288.113 where: short stacking energy: -124.953 Base-Backbone interact. energy: 1.986 local terms energy: -154.072975 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -28.720 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -250.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.633325 (E_RNA) where: Base-Base interactions energy: -136.446 where: short stacking energy: -67.831 Base-Backbone interact. energy: 2.229 local terms energy: -116.416571 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -18.272 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -246.360179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.360179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.360179 (E_RNA) where: Base-Base interactions energy: -127.579 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.668 local terms energy: -118.112974 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -12.688 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -719.000618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.000618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.000618 (E_RNA) where: Base-Base interactions energy: -485.973 where: short stacking energy: -211.838 Base-Backbone interact. energy: 1.021 local terms energy: -234.048398 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -716.136633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.136633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.136633 (E_RNA) where: Base-Base interactions energy: -491.523 where: short stacking energy: -220.546 Base-Backbone interact. energy: -1.173 local terms energy: -223.440007 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -65.843 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -696.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.817155 (E_RNA) where: Base-Base interactions energy: -481.200 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.005 local terms energy: -215.612087 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -682.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.080628 (E_RNA) where: Base-Base interactions energy: -472.405 where: short stacking energy: -200.273 Base-Backbone interact. energy: 1.018 local terms energy: -210.693857 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -56.946 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: 425 Temperature: 1.100000 Total energy: -672.971335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.971335 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -180.609 Base-Backbone interact. energy: -1.632 local terms energy: -204.729534 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -55.285 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -527.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622627 (E_RNA) where: Base-Base interactions energy: -354.603 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.390 local terms energy: -172.629121 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -40.880 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -441.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.817569 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.506 local terms energy: -164.161011 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -450.434490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434490 (E_RNA) where: Base-Base interactions energy: -291.839 where: short stacking energy: -128.445 Base-Backbone interact. energy: -1.513 local terms energy: -157.082158 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -24.179 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -304.833448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.833448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833448 (E_RNA) where: Base-Base interactions energy: -167.997 where: short stacking energy: -90.593 Base-Backbone interact. energy: 1.311 local terms energy: -138.147360 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -16.157 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: 425 Temperature: 1.350000 Total energy: -230.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.776267 (E_RNA) where: Base-Base interactions energy: -112.519 where: short stacking energy: -73.470 Base-Backbone interact. energy: -1.650 local terms energy: -116.607612 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.244 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -732.485733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.485733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.485733 (E_RNA) where: Base-Base interactions energy: -501.265 where: short stacking energy: -228.469 Base-Backbone interact. energy: -0.839 local terms energy: -230.382083 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -69.711 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -703.667737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.667737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.667737 (E_RNA) where: Base-Base interactions energy: -482.077 where: short stacking energy: -210.934 Base-Backbone interact. energy: 0.093 local terms energy: -221.683826 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -61.604 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -709.282542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.282542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.282542 (E_RNA) where: Base-Base interactions energy: -478.158 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.003 local terms energy: -231.121288 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -66.480 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -668.832770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.832770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.832770 (E_RNA) where: Base-Base interactions energy: -460.527 where: short stacking energy: -199.546 Base-Backbone interact. energy: -1.112 local terms energy: -207.194401 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -55.679 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -673.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.168973 (E_RNA) where: Base-Base interactions energy: -468.393 where: short stacking energy: -196.827 Base-Backbone interact. energy: -0.843 local terms energy: -203.933164 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -28.145 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.043735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043735 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -161.694 Base-Backbone interact. energy: 2.971 local terms energy: -176.596661 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -444.873530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.873530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.873530 (E_RNA) where: Base-Base interactions energy: -284.727 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.196 local terms energy: -159.950565 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -23.463 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -407.129091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.129091 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.869 local terms energy: -155.592605 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -30.158 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -277.333633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.333633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.333633 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -63.813 Base-Backbone interact. energy: -2.379 local terms energy: -136.596542 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -5.506 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -294.772557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772557 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.784 local terms energy: -132.203392 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -4.675 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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -734.238517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.238517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.238517 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -225.862 Base-Backbone interact. energy: -1.382 local terms energy: -239.157818 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -66.586 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: 427 Temperature: 0.950000 Total energy: -720.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.078935 (E_RNA) where: Base-Base interactions energy: -489.761 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.569 local terms energy: -229.748651 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -66.744 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -699.067436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.067436 (E_RNA) where: Base-Base interactions energy: -480.129 where: short stacking energy: -210.894 Base-Backbone interact. energy: 0.053 local terms energy: -218.991276 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -61.806 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -680.945847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.945847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.945847 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -212.528 Base-Backbone interact. energy: -0.982 local terms energy: -202.865800 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -662.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.887915 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.713 local terms energy: -198.696179 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -546.309354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309354 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -167.348 Base-Backbone interact. energy: 0.014 local terms energy: -165.928422 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -478.350184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350184 (E_RNA) where: Base-Base interactions energy: -313.430 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.463 local terms energy: -164.457317 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -27.745 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -452.673451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.673451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.673451 (E_RNA) where: Base-Base interactions energy: -301.065 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.352 local terms energy: -151.256904 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -25.111 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -263.873018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.873018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.873018 (E_RNA) where: Base-Base interactions energy: -123.154 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.296 local terms energy: -140.423478 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -8.265 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -246.571677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.571677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.571677 (E_RNA) where: Base-Base interactions energy: -135.104 where: short stacking energy: -62.651 Base-Backbone interact. energy: -2.042 local terms energy: -109.425116 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -2.472 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: 428 Temperature: 0.900000 Total energy: -739.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.718557 (E_RNA) where: Base-Base interactions energy: -510.928 where: short stacking energy: -241.339 Base-Backbone interact. energy: -0.104 local terms energy: -228.686422 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -70.204 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -720.148876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.148876 (E_RNA) where: Base-Base interactions energy: -496.352 where: short stacking energy: -214.916 Base-Backbone interact. energy: -0.065 local terms energy: -223.732247 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -65.991 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -672.374822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.374822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.374822 (E_RNA) where: Base-Base interactions energy: -452.534 where: short stacking energy: -194.311 Base-Backbone interact. energy: -0.676 local terms energy: -219.164493 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -50.920 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -663.019444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.019444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.019444 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -201.850 Base-Backbone interact. energy: -1.041 local terms energy: -206.597712 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -58.875 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -664.968398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.968398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.968398 (E_RNA) where: Base-Base interactions energy: -477.608 where: short stacking energy: -198.030 Base-Backbone interact. energy: -0.448 local terms energy: -186.912681 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -56.710 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -538.009005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009005 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.418 local terms energy: -179.359702 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -475.312886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.312886 (E_RNA) where: Base-Base interactions energy: -306.526 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.541 local terms energy: -168.245816 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -35.860 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: 428 Temperature: 1.250000 Total energy: -404.855219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.855219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.855219 (E_RNA) where: Base-Base interactions energy: -251.458 where: short stacking energy: -118.349 Base-Backbone interact. energy: 2.072 local terms energy: -155.468721 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -22.509 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -279.051438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.051438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.051438 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.351 local terms energy: -122.899623 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -12.996 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -252.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.007407 (E_RNA) where: Base-Base interactions energy: -113.121 where: short stacking energy: -71.901 Base-Backbone interact. energy: 3.645 local terms energy: -142.530969 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -731.383167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.383167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.383167 (E_RNA) where: Base-Base interactions energy: -493.668 where: short stacking energy: -242.406 Base-Backbone interact. energy: -0.552 local terms energy: -237.162746 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -715.817597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.817597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.817597 (E_RNA) where: Base-Base interactions energy: -481.977 where: short stacking energy: -210.470 Base-Backbone interact. energy: -1.008 local terms energy: -232.832695 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -694.797108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.797108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.797108 (E_RNA) where: Base-Base interactions energy: -475.100 where: short stacking energy: -205.413 Base-Backbone interact. energy: 0.182 local terms energy: -219.879520 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -669.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.909830 (E_RNA) where: Base-Base interactions energy: -460.623 where: short stacking energy: -193.627 Base-Backbone interact. energy: -0.414 local terms energy: -208.872782 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -35.285 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -651.679970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.679970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.679970 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.909 local terms energy: -209.026285 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -53.784 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -530.134075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134075 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -147.630 Base-Backbone interact. energy: 0.894 local terms energy: -160.509541 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -429.195366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.195366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.195366 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.488 local terms energy: -163.298082 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -23.054 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -409.604792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.604792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.604792 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.286 local terms energy: -149.225230 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -28.100 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -239.937688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937688 (E_RNA) where: Base-Base interactions energy: -125.413 where: short stacking energy: -69.025 Base-Backbone interact. energy: -2.525 local terms energy: -111.999995 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -0.741 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -244.340013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340013 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -70.471 Base-Backbone interact. energy: 1.939 local terms energy: -124.122601 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 4.470 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -735.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.998256 (E_RNA) where: Base-Base interactions energy: -506.698 where: short stacking energy: -241.775 Base-Backbone interact. energy: 0.213 local terms energy: -229.513184 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -706.275331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.275331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.275331 (E_RNA) where: Base-Base interactions energy: -486.419 where: short stacking energy: -215.195 Base-Backbone interact. energy: 0.167 local terms energy: -220.022673 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -678.929456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.929456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.929456 (E_RNA) where: Base-Base interactions energy: -459.370 where: short stacking energy: -211.958 Base-Backbone interact. energy: -1.204 local terms energy: -218.356129 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -58.386 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -677.600326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.600326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.600326 (E_RNA) where: Base-Base interactions energy: -455.587 where: short stacking energy: -213.854 Base-Backbone interact. energy: -0.549 local terms energy: -221.464087 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -69.459 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -658.813394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.813394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.813394 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -186.457 Base-Backbone interact. energy: 0.068 local terms energy: -206.004607 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -58.295 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -544.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810960 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -155.186 Base-Backbone interact. energy: -1.824 local terms energy: -185.581240 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -432.373048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.373048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.373048 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -123.904 Base-Backbone interact. energy: -1.488 local terms energy: -162.811828 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -32.867 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -438.830939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.830939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.830939 (E_RNA) where: Base-Base interactions energy: -277.554 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.325 local terms energy: -160.952127 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -34.913 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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -355.186402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.186402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.186402 (E_RNA) where: Base-Base interactions energy: -217.737 where: short stacking energy: -107.853 Base-Backbone interact. energy: -2.011 local terms energy: -135.438495 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -16.886 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -201.616595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.616595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616595 (E_RNA) where: Base-Base interactions energy: -99.126 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.049 local terms energy: -102.440995 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: 7.021 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -736.061881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.061881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.061881 (E_RNA) where: Base-Base interactions energy: -497.979 where: short stacking energy: -245.813 Base-Backbone interact. energy: -0.089 local terms energy: -237.994434 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -71.211 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -690.175856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.175856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.175856 (E_RNA) where: Base-Base interactions energy: -475.500 where: short stacking energy: -225.480 Base-Backbone interact. energy: -0.274 local terms energy: -214.401346 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -698.081500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.081500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.081500 (E_RNA) where: Base-Base interactions energy: -485.269 where: short stacking energy: -209.138 Base-Backbone interact. energy: -0.892 local terms energy: -211.920042 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -59.788 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -669.684759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.684759 (E_RNA) where: Base-Base interactions energy: -464.001 where: short stacking energy: -195.340 Base-Backbone interact. energy: 1.464 local terms energy: -207.147412 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -52.396 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -633.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.507285 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -195.694 Base-Backbone interact. energy: -0.620 local terms energy: -201.652758 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -582.875517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875517 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -181.796 Base-Backbone interact. energy: -1.203 local terms energy: -185.132243 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.787 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -448.109362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.109362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.109362 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -136.228 Base-Backbone interact. energy: 2.233 local terms energy: -165.281926 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -405.611030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.611030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611030 (E_RNA) where: Base-Base interactions energy: -256.477 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.186 local terms energy: -148.948303 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -29.703 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -324.145461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145461 (E_RNA) where: Base-Base interactions energy: -188.724 where: short stacking energy: -98.053 Base-Backbone interact. energy: 0.865 local terms energy: -136.286908 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -19.611 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -184.499056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.499056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.499056 (E_RNA) where: Base-Base interactions energy: -56.906 where: short stacking energy: -53.709 Base-Backbone interact. energy: -1.610 local terms energy: -125.982505 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.227 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: 432 Temperature: 0.900000 Total energy: -736.343687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.343687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.343687 (E_RNA) where: Base-Base interactions energy: -499.898 where: short stacking energy: -234.973 Base-Backbone interact. energy: -0.730 local terms energy: -235.716058 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -691.936646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.936646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.936646 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -212.268 Base-Backbone interact. energy: -0.418 local terms energy: -217.716937 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -701.555517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.555517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.555517 (E_RNA) where: Base-Base interactions energy: -477.977 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.335 local terms energy: -223.243717 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -67.132 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -680.551474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.551474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.551474 (E_RNA) where: Base-Base interactions energy: -476.890 where: short stacking energy: -188.444 Base-Backbone interact. energy: -0.599 local terms energy: -203.061913 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -601.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.908178 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -187.256 Base-Backbone interact. energy: -0.449 local terms energy: -183.543693 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -593.528342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528342 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -175.369 Base-Backbone interact. energy: -1.246 local terms energy: -191.469044 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -53.093 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -439.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.462993 (E_RNA) where: Base-Base interactions energy: -276.571 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.486 local terms energy: -162.406127 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -28.355 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -426.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.627205 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.396 local terms energy: -155.606497 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -29.582 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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -322.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.385983 (E_RNA) where: Base-Base interactions energy: -177.576 where: short stacking energy: -102.398 Base-Backbone interact. energy: -1.252 local terms energy: -143.558444 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -182.559983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.559983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.559983 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -61.745 Base-Backbone interact. energy: 0.735 local terms energy: -119.337329 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: 6.536 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -730.312407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.312407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.312407 (E_RNA) where: Base-Base interactions energy: -491.076 where: short stacking energy: -230.770 Base-Backbone interact. energy: -0.285 local terms energy: -238.951108 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -713.103503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.103503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.103503 (E_RNA) where: Base-Base interactions energy: -498.358 where: short stacking energy: -217.126 Base-Backbone interact. energy: -0.159 local terms energy: -214.586413 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -65.106 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -667.765683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.765683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.765683 (E_RNA) where: Base-Base interactions energy: -455.535 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.333 local terms energy: -211.896896 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -59.708 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -696.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.888152 (E_RNA) where: Base-Base interactions energy: -498.967 where: short stacking energy: -206.293 Base-Backbone interact. energy: -0.587 local terms energy: -197.333928 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -61.671 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592449 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.420 local terms energy: -172.458119 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -609.156687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156687 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.822 local terms energy: -199.325362 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -435.665502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.665502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.665502 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.308 local terms energy: -150.556361 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -31.290 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -390.736551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.736551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.736551 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -115.168 Base-Backbone interact. energy: -1.052 local terms energy: -151.650595 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -27.747 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -251.641826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641826 (E_RNA) where: Base-Base interactions energy: -134.274 where: short stacking energy: -77.154 Base-Backbone interact. energy: -1.036 local terms energy: -116.331412 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.482 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -177.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.622856 (E_RNA) where: Base-Base interactions energy: -58.698 where: short stacking energy: -52.604 Base-Backbone interact. energy: -0.524 local terms energy: -118.401122 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.286 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -727.933956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.933956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.933956 (E_RNA) where: Base-Base interactions energy: -498.728 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.705 local terms energy: -228.500747 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -726.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.935362 (E_RNA) where: Base-Base interactions energy: -501.776 where: short stacking energy: -238.590 Base-Backbone interact. energy: -1.168 local terms energy: -223.990772 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -69.717 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -697.618193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.618193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.618193 (E_RNA) where: Base-Base interactions energy: -486.349 where: short stacking energy: -214.088 Base-Backbone interact. energy: 1.062 local terms energy: -212.331270 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -653.672164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.672164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.672164 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -205.150 Base-Backbone interact. energy: -0.936 local terms energy: -210.482567 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -63.366 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -603.589416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.589416 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.152 local terms energy: -191.066483 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -50.282 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.310758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310758 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.010 local terms energy: -189.623012 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -43.884 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -406.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.001847 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.910 local terms energy: -157.380590 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -23.839 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -426.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.006749 (E_RNA) where: Base-Base interactions energy: -261.316 where: short stacking energy: -116.048 Base-Backbone interact. energy: -1.307 local terms energy: -163.384157 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -31.147 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -260.055968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.055968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.055968 (E_RNA) where: Base-Base interactions energy: -131.182 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.617 local terms energy: -128.256486 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -7.491 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -181.450686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.450686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.450686 (E_RNA) where: Base-Base interactions energy: -67.348 where: short stacking energy: -51.980 Base-Backbone interact. energy: 0.045 local terms energy: -114.147818 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -16.963 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -731.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.803391 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.310 local terms energy: -235.671785 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -725.094058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.094058 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -235.063 Base-Backbone interact. energy: -0.138 local terms energy: -225.507488 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -69.984 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: 435 Temperature: 1.000000 Total energy: -693.433097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.433097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.433097 (E_RNA) where: Base-Base interactions energy: -487.204 where: short stacking energy: -214.523 Base-Backbone interact. energy: 0.418 local terms energy: -206.647380 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -62.100 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -641.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.842713 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -194.823 Base-Backbone interact. energy: -0.539 local terms energy: -204.256616 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -52.564 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.705025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705025 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -174.003 Base-Backbone interact. energy: -1.048 local terms energy: -207.745606 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -597.499069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499069 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.276 local terms energy: -187.679499 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.892 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -454.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438531 (E_RNA) where: Base-Base interactions energy: -290.064 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.252 local terms energy: -164.122909 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -33.588 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -425.192713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.192713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192713 (E_RNA) where: Base-Base interactions energy: -280.918 where: short stacking energy: -125.158 Base-Backbone interact. energy: -1.488 local terms energy: -142.786367 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -32.020 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -283.678399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.678399 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -85.663 Base-Backbone interact. energy: 0.192 local terms energy: -121.638363 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -189.444518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444518 (E_RNA) where: Base-Base interactions energy: -72.714 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.266 local terms energy: -116.464636 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -25.587 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -727.810427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.810427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.810427 (E_RNA) where: Base-Base interactions energy: -499.534 where: short stacking energy: -213.212 Base-Backbone interact. energy: -0.089 local terms energy: -228.187625 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -66.032 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -715.505914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.505914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.505914 (E_RNA) where: Base-Base interactions energy: -494.225 where: short stacking energy: -234.987 Base-Backbone interact. energy: -0.620 local terms energy: -220.660460 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -64.281 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -689.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.488572 (E_RNA) where: Base-Base interactions energy: -477.223 where: short stacking energy: -203.083 Base-Backbone interact. energy: -1.138 local terms energy: -211.127726 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -29.818 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -624.519411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.519411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519411 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -173.659 Base-Backbone interact. energy: -1.181 local terms energy: -183.146455 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -42.129 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -598.500145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500145 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -164.409 Base-Backbone interact. energy: 1.446 local terms energy: -189.088615 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -582.138127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138127 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -178.326 Base-Backbone interact. energy: 2.847 local terms energy: -194.067578 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -29.304 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -474.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.234846 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -142.219 Base-Backbone interact. energy: -1.785 local terms energy: -159.085363 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.377 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: 436 Temperature: 1.250000 Total energy: -417.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485948 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -116.205 Base-Backbone interact. energy: 0.337 local terms energy: -157.094626 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -28.919 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -301.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.766751 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.265 local terms energy: -137.585766 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -6.144 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -183.366727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366727 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.590 local terms energy: -119.995111 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: 0.729 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -716.848841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.848841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.848841 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -213.429 Base-Backbone interact. energy: 1.973 local terms energy: -221.842243 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -693.794492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.794492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.794492 (E_RNA) where: Base-Base interactions energy: -482.423 where: short stacking energy: -203.609 Base-Backbone interact. energy: -1.356 local terms energy: -210.015648 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -700.886067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.886067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.886067 (E_RNA) where: Base-Base interactions energy: -474.569 where: short stacking energy: -229.569 Base-Backbone interact. energy: 0.797 local terms energy: -227.113521 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -65.152 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -621.301492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.301492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.301492 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -192.956 Base-Backbone interact. energy: -0.233 local terms energy: -204.707688 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -54.332 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -591.467672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467672 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.931 local terms energy: -191.055387 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.394 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.347933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347933 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.042 local terms energy: -181.569022 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -433.695613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.695613 (E_RNA) where: Base-Base interactions energy: -278.305 where: short stacking energy: -123.515 Base-Backbone interact. energy: -0.670 local terms energy: -154.721067 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -25.441 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -391.848271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.848271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848271 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -107.319 Base-Backbone interact. energy: 0.525 local terms energy: -147.980994 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -13.648 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -267.117792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.117792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.117792 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -72.482 Base-Backbone interact. energy: 0.289 local terms energy: -127.482925 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -5.626 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -179.685953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.685953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.685953 (E_RNA) where: Base-Base interactions energy: -77.991 where: short stacking energy: -54.499 Base-Backbone interact. energy: 0.095 local terms energy: -101.789450 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: 7.172 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -708.444445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.444445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.444445 (E_RNA) where: Base-Base interactions energy: -488.534 where: short stacking energy: -219.329 Base-Backbone interact. energy: -3.508 local terms energy: -216.402645 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -62.885 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -696.374348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.374348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.374348 (E_RNA) where: Base-Base interactions energy: -475.056 where: short stacking energy: -203.997 Base-Backbone interact. energy: -1.728 local terms energy: -219.589789 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -705.583624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.583624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.583624 (E_RNA) where: Base-Base interactions energy: -488.305 where: short stacking energy: -225.725 Base-Backbone interact. energy: -1.273 local terms energy: -216.004952 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -63.283 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -650.031534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.031534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.031534 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -204.700 Base-Backbone interact. energy: 2.839 local terms energy: -215.561051 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -59.596 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: 438 Temperature: 1.100000 Total energy: -586.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501038 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -174.144 Base-Backbone interact. energy: -1.034 local terms energy: -197.077911 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.658 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -586.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976073 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.979 local terms energy: -178.083421 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -447.368666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.368666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368666 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -131.075 Base-Backbone interact. energy: -1.432 local terms energy: -155.475065 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -29.226 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -406.490671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.490671 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.195 local terms energy: -152.728475 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -21.027 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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -288.335362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.335362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.335362 (E_RNA) where: Base-Base interactions energy: -150.142 where: short stacking energy: -69.306 Base-Backbone interact. energy: -0.683 local terms energy: -137.509994 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -175.039978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.039978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.039978 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -52.536 Base-Backbone interact. energy: 2.222 local terms energy: -108.013587 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: 7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -720.328510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.328510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.328510 (E_RNA) where: Base-Base interactions energy: -495.114 where: short stacking energy: -208.956 Base-Backbone interact. energy: -1.654 local terms energy: -223.559805 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -708.043474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.043474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.043474 (E_RNA) where: Base-Base interactions energy: -481.049 where: short stacking energy: -223.937 Base-Backbone interact. energy: -0.425 local terms energy: -226.569549 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -61.018 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -705.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.745409 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -228.410 Base-Backbone interact. energy: -1.094 local terms energy: -220.509801 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -64.328 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -647.638902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.638902 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -200.451 Base-Backbone interact. energy: -0.906 local terms energy: -205.642106 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -64.828 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -590.221104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221104 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -184.953 Base-Backbone interact. energy: 2.467 local terms energy: -200.588679 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.640 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.022698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022698 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.225 local terms energy: -182.159515 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -437.307563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.307563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.307563 (E_RNA) where: Base-Base interactions energy: -277.232 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.637 local terms energy: -159.439229 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -26.928 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: 439 Temperature: 1.250000 Total energy: -422.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.761457 (E_RNA) where: Base-Base interactions energy: -275.870 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.287 local terms energy: -146.604877 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -15.505 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -307.256683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.256683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.256683 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.094 local terms energy: -141.241445 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -17.474 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -197.346230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.346230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.346230 (E_RNA) where: Base-Base interactions energy: -70.274 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.330 local terms energy: -126.742626 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.375 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -720.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.620248 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.492 local terms energy: -227.120117 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -67.417 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -700.357090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.357090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.357090 (E_RNA) where: Base-Base interactions energy: -487.254 where: short stacking energy: -205.115 Base-Backbone interact. energy: 0.275 local terms energy: -213.377445 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -63.536 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -704.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.340506 (E_RNA) where: Base-Base interactions energy: -490.217 where: short stacking energy: -219.648 Base-Backbone interact. energy: -0.287 local terms energy: -213.836458 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -66.943 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -640.643148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.643148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.643148 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -196.495 Base-Backbone interact. energy: 0.520 local terms energy: -218.144360 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.525 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -597.399381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399381 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -189.082 Base-Backbone interact. energy: -0.156 local terms energy: -203.571211 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118649 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.428 local terms energy: -189.981985 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -424.591628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.591628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.591628 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.503 local terms energy: -159.876672 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -23.836 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -451.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.914003 (E_RNA) where: Base-Base interactions energy: -280.547 where: short stacking energy: -142.790 Base-Backbone interact. energy: -1.770 local terms energy: -169.596712 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -33.787 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -308.757875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757875 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -76.294 Base-Backbone interact. energy: -1.476 local terms energy: -135.710263 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -7.840 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -182.476270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.476270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.476270 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -47.606 Base-Backbone interact. energy: 0.504 local terms energy: -123.635885 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: 2.899 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -738.389975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.389975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.389975 (E_RNA) where: Base-Base interactions energy: -500.857 where: short stacking energy: -232.607 Base-Backbone interact. energy: -0.309 local terms energy: -237.224492 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -66.103 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -721.817634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.817634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.817634 (E_RNA) where: Base-Base interactions energy: -494.868 where: short stacking energy: -216.182 Base-Backbone interact. energy: 1.180 local terms energy: -228.129531 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -63.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -685.490532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.490532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.490532 (E_RNA) where: Base-Base interactions energy: -480.631 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.596 local terms energy: -204.263354 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.938 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -640.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.556705 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.272 local terms energy: -199.068004 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -58.176 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -619.471113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.471113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.471113 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.996 local terms energy: -193.810145 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.188 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -589.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856454 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -185.179 Base-Backbone interact. energy: -1.431 local terms energy: -187.202679 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -63.479 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -446.591567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.591567 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -132.722 Base-Backbone interact. energy: 1.053 local terms energy: -171.177502 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -29.384 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -437.947403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.947403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947403 (E_RNA) where: Base-Base interactions energy: -289.102 where: short stacking energy: -136.781 Base-Backbone interact. energy: 0.999 local terms energy: -149.844143 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -30.315 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -348.743559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743559 (E_RNA) where: Base-Base interactions energy: -201.145 where: short stacking energy: -109.238 Base-Backbone interact. energy: -0.483 local terms energy: -147.115917 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -25.043 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -176.932433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.932433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.932433 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.009 local terms energy: -113.169298 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -1.955 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -729.608822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.608822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.608822 (E_RNA) where: Base-Base interactions energy: -495.171 where: short stacking energy: -224.204 Base-Backbone interact. energy: -0.278 local terms energy: -234.159415 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -65.203 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -713.689381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.689381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.689381 (E_RNA) where: Base-Base interactions energy: -489.384 where: short stacking energy: -219.785 Base-Backbone interact. energy: -0.501 local terms energy: -223.803546 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -692.389769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.389769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.389769 (E_RNA) where: Base-Base interactions energy: -484.864 where: short stacking energy: -207.190 Base-Backbone interact. energy: -2.090 local terms energy: -205.435980 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -58.643 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -655.214388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.214388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.214388 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -192.094 Base-Backbone interact. energy: 1.737 local terms energy: -212.161506 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -58.695 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -597.156189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.156189 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -172.897 Base-Backbone interact. energy: 0.107 local terms energy: -189.051619 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.024 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -591.384432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384432 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.552 local terms energy: -190.082967 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.372 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -474.181074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.181074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.181074 (E_RNA) where: Base-Base interactions energy: -305.340 where: short stacking energy: -152.241 Base-Backbone interact. energy: -1.101 local terms energy: -167.740315 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -450.804116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.804116 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -140.754 Base-Backbone interact. energy: -1.006 local terms energy: -148.979848 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -29.939 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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -307.590132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.590132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.590132 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.039 local terms energy: -137.224311 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -6.093 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: 442 Temperature: 1.350000 Total energy: -183.050643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.050643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.050643 (E_RNA) where: Base-Base interactions energy: -59.128 where: short stacking energy: -33.287 Base-Backbone interact. energy: 0.240 local terms energy: -124.162252 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: 0.150 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) out arg RESULTS//1/3SL1to50-ff48e0fa_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -723.278425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.278425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.278425 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -230.046 Base-Backbone interact. energy: -0.432 local terms energy: -224.231435 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -62.635 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -705.276312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.276312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.276312 (E_RNA) where: Base-Base interactions energy: -488.550 where: short stacking energy: -211.595 Base-Backbone interact. energy: -1.156 local terms energy: -215.570049 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -696.867921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.867921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.867921 (E_RNA) where: Base-Base interactions energy: -487.773 where: short stacking energy: -219.655 Base-Backbone interact. energy: -1.192 local terms energy: -207.902641 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -63.309 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: 443 Temperature: 1.050000 Total energy: -589.069149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069149 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -170.772 Base-Backbone interact. energy: -1.141 local terms energy: -190.017143 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -43.340 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -613.220496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220496 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -191.020 Base-Backbone interact. energy: -0.089 local terms energy: -194.655192 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -53.415 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -547.215196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215196 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.367 local terms energy: -166.866937 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -45.986 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -468.377350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.377350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377350 (E_RNA) where: Base-Base interactions energy: -309.364 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.040 local terms energy: -158.973560 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -32.557 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: 443 Temperature: 1.250000 Total energy: -429.461131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.461131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.461131 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -134.037 Base-Backbone interact. energy: 1.742 local terms energy: -148.140089 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -21.681 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -351.918828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.918828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918828 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -114.947 Base-Backbone interact. energy: -1.523 local terms energy: -135.241953 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -16.543 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -176.250144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.250144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.250144 (E_RNA) where: Base-Base interactions energy: -56.341 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.289 local terms energy: -119.619701 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.355 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -731.793531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.793531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.793531 (E_RNA) where: Base-Base interactions energy: -509.994 where: short stacking energy: -214.023 Base-Backbone interact. energy: -0.725 local terms energy: -221.075038 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -60.650 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -716.834926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.834926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.834926 (E_RNA) where: Base-Base interactions energy: -489.045 where: short stacking energy: -227.595 Base-Backbone interact. energy: -1.107 local terms energy: -226.683542 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -67.382 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -696.456061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.456061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.456061 (E_RNA) where: Base-Base interactions energy: -480.872 where: short stacking energy: -212.181 Base-Backbone interact. energy: -0.657 local terms energy: -214.926912 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -63.643 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -611.870003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.870003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.870003 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -189.175 Base-Backbone interact. energy: -0.160 local terms energy: -183.538179 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -52.677 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -622.004351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.004351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.004351 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -177.938 Base-Backbone interact. energy: -1.118 local terms energy: -197.161278 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -48.933 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -591.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140767 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -182.061 Base-Backbone interact. energy: -0.337 local terms energy: -205.795639 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -52.623 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -506.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.973501 (E_RNA) where: Base-Base interactions energy: -327.703 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.037 local terms energy: -179.233517 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -41.728 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -368.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.810539 (E_RNA) where: Base-Base interactions energy: -221.530 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.557 local terms energy: -146.723688 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -17.266 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -340.706288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.706288 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.487 local terms energy: -143.704027 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -11.811 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -171.792344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.792344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.792344 (E_RNA) where: Base-Base interactions energy: -80.595 where: short stacking energy: -65.460 Base-Backbone interact. energy: 1.419 local terms energy: -92.616474 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -20.156 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)